1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride

C36H52Cl2N4O3 — CID 69447567

IUPAC1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride
SMILESCC1CN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCC(O)(c3ccccc3)CC2)CCC1N(C(=O)N(C)C)C1CCCCC1.Cl
InChIInChI=1S/C36H51ClN4O3.ClH/c1-26-25-40(23-20-33(26)41(35(43)39(2)3)31-12-8-5-9-13-31)34(42)32(24-27-14-16-29(37)17-15-27)38-30-18-21-36(44,22-19-30)28-10-6-4-7-11-28;/h4,6-7,10-11,14-17,26,30-33,38,44H,5,8-9,12-13,18-25H2,1-3H3;1H/t26?,30?,32-,33?,36?;/m1./s1
InChIKeyXNCLBELANIDVHC-NPTCWXSCSA-N
MW659.74 g/mol
LogP6.65
Rot. Bonds8

About 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride

1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride (PubChem CID 69447567) has the molecular formula C36H52Cl2N4O3 and a molecular weight of 659.74 g/mol. Its IUPAC name is 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride.

Molecular Properties

Compound Name1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride
PubChem CID69447567
Molecular FormulaC36H52Cl2N4O3
Molecular Weight659.74 g/mol
Exact Mass658.34
IUPAC Name1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride
SMILESCC1CN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCC(O)(c3ccccc3)CC2)CCC1N(C(=O)N(C)C)C1CCCCC1.Cl
InChIInChI=1S/C36H51ClN4O3.ClH/c1-26-25-40(23-20-33(26)41(35(43)39(2)3)31-12-8-5-9-13-31)34(42)32(24-27-14-16-29(37)17-15-27)38-30-18-21-36(44,22-19-30)28-10-6-4-7-11-28;/h4,6-7,10-11,14-17,26,30-33,38,44H,5,8-9,12-13,18-25H2,1-3H3;1H/t26?,30?,32-,33?,36?;/m1./s1
InChIKeyXNCLBELANIDVHC-NPTCWXSCSA-N
XLogP6.65
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride with MolForge

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Related Compounds

1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69447153
1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 91425015
1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea
CID 69446694
1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 91265774
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69452190
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69447947
1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69447199
1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride
CID 69445642
N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575018
tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate
CID 142684831
N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide
CID 69449627
N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575029

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride?
The IUPAC name of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride (CID 69447567) is 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride.
What is the SMILES notation for 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride?
The canonical SMILES for 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride is CC1CN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCC(O)(c3ccccc3)CC2)CCC1N(C(=O)N(C)C)C1CCCCC1.Cl.
What is the InChIKey of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride?
The InChIKey is XNCLBELANIDVHC-NPTCWXSCSA-N. The full InChI is InChI=1S/C36H51ClN4O3.ClH/c1-26-25-40(23-20-33(26)41(35(43)39(2)3)31-12-8-5-9-13-31)34(42)32(24-27-14-16-29(37)17-15-27)38-30-18-21-36(44,22-19-30)28-10-6-4-7-11-28;/h4,6-7,10-11,14-17,26,30-33,38,44H,5,8-9,12-13,18-25H2,1-3H3;1H/t26?,30?,32-,33?,36?;/m1./s1.
What are the key properties of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride?
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride has a molecular weight of 659.74 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride is sourced from PubChem (CID 69447567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).