bromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid

C69H101BrCl3N9O6 — CID 161237346

IUPACbromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid
SMILESBrCC1CCCCC1.CN(C)C(=O)c1ccc(N2CCCCC2)cc1Cl.CN(C)C(=O)c1ccc(N2CCN(CC3CCCCC3)CC2)cc1Cl.CN(C)C(=O)c1ccc(N2CCN(CC3CCNCC3)CC2)cc1Cl.C[C@](O)(C(=O)O)c1ccccc1
InChIInChI=1S/C20H30ClN3O.C19H29ClN4O.C14H19ClN2O.C9H10O3.C7H13Br/c1-22(2)20(25)18-9-8-17(14-19(18)21)24-12-10-23(11-13-24)15-16-6-4-3-5-7-16;1-22(2)19(25)17-4-3-16(13-18(17)20)24-11-9-23(10-12-24)14-15-5-7-21-8-6-15;1-16(2)14(18)12-7-6-11(10-13(12)15)17-8-4-3-5-9-17;1-9(12,8(10)11)7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7/h8-9,14,16H,3-7,10-13,15H2,1-2H3;3-4,13,15,21H,5-12,14H2,1-2H3;6-7,10H,3-5,8-9H2,1-2H3;2-6,12H,1H3,(H,10,11);7H,1-6H2/t;;;9-;/m...1./s1
InChIKeyUZNYOCNWHAWSII-IBWHDOKRSA-N
MW1338.89 g/mol
LogP12.88
Rot. Bonds13

About bromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid

bromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid (PubChem CID 161237346) has the molecular formula C69H101BrCl3N9O6 and a molecular weight of 1338.89 g/mol. Its IUPAC name is bromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid.

Molecular Properties

Compound Namebromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid
PubChem CID161237346
Molecular FormulaC69H101BrCl3N9O6
Molecular Weight1338.89 g/mol
Exact Mass1335.61
IUPAC Namebromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid
SMILESBrCC1CCCCC1.CN(C)C(=O)c1ccc(N2CCCCC2)cc1Cl.CN(C)C(=O)c1ccc(N2CCN(CC3CCCCC3)CC2)cc1Cl.CN(C)C(=O)c1ccc(N2CCN(CC3CCNCC3)CC2)cc1Cl.C[C@](O)(C(=O)O)c1ccccc1
InChIInChI=1S/C20H30ClN3O.C19H29ClN4O.C14H19ClN2O.C9H10O3.C7H13Br/c1-22(2)20(25)18-9-8-17(14-19(18)21)24-12-10-23(11-13-24)15-16-6-4-3-5-7-16;1-22(2)19(25)17-4-3-16(13-18(17)20)24-11-9-23(10-12-24)14-15-5-7-21-8-6-15;1-16(2)14(18)12-7-6-11(10-13(12)15)17-8-4-3-5-9-17;1-9(12,8(10)11)7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7/h8-9,14,16H,3-7,10-13,15H2,1-2H3;3-4,13,15,21H,5-12,14H2,1-2H3;6-7,10H,3-5,8-9H2,1-2H3;2-6,12H,1H3,(H,10,11);7H,1-6H2/t;;;9-;/m...1./s1
InChIKeyUZNYOCNWHAWSII-IBWHDOKRSA-N
XLogP12.88
TPSA146.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.89
LogP ≤ 512.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid with MolForge

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Related Compounds

4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide
CID 155263038
2-chloro-N,N-dimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 129189006
2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide
CID 157130819
2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355297
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360676
2-chloro-N,N-dimethyl-4-[4-[[4-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 129197433
2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360512
2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane
CID 167539037
2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355291
2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 146316235
2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155024329
2-chloro-N,N-dimethyl-4-[4-[[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 155250028

Frequently Asked Questions

What is the IUPAC name of bromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid?
The IUPAC name of bromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid (CID 161237346) is bromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid.
What is the SMILES notation for bromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid?
The canonical SMILES for bromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid is BrCC1CCCCC1.CN(C)C(=O)c1ccc(N2CCCCC2)cc1Cl.CN(C)C(=O)c1ccc(N2CCN(CC3CCCCC3)CC2)cc1Cl.CN(C)C(=O)c1ccc(N2CCN(CC3CCNCC3)CC2)cc1Cl.C[C@](O)(C(=O)O)c1ccccc1.
What is the InChIKey of bromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid?
The InChIKey is UZNYOCNWHAWSII-IBWHDOKRSA-N. The full InChI is InChI=1S/C20H30ClN3O.C19H29ClN4O.C14H19ClN2O.C9H10O3.C7H13Br/c1-22(2)20(25)18-9-8-17(14-19(18)21)24-12-10-23(11-13-24)15-16-6-4-3-5-7-16;1-22(2)19(25)17-4-3-16(13-18(17)20)24-11-9-23(10-12-24)14-15-5-7-21-8-6-15;1-16(2)14(18)12-7-6-11(10-13(12)15)17-8-4-3-5-9-17;1-9(12,8(10)11)7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7/h8-9,14,16H,3-7,10-13,15H2,1-2H3;3-4,13,15,21H,5-12,14H2,1-2H3;6-7,10H,3-5,8-9H2,1-2H3;2-6,12H,1H3,(H,10,11);7H,1-6H2/t;;;9-;/m...1./s1.
What are the key properties of bromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid?
bromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid has a molecular weight of 1338.89 g/mol, XLogP of 12.88, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid is sourced from PubChem (CID 161237346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).