3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea

C22H34Cl2N4O — CID 156704364

IUPAC3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
SMILESC[C@H]1CN(CCC2CCC(NC(=O)N(C)C)CC2)CCN1c1cccc(Cl)c1Cl
InChIInChI=1S/C22H34Cl2N4O/c1-16-15-27(13-14-28(16)20-6-4-5-19(23)21(20)24)12-11-17-7-9-18(10-8-17)25-22(29)26(2)3/h4-6,16-18H,7-15H2,1-3H3,(H,25,29)/t16-,17?,18?/m0/s1
InChIKeyRSCCRKFCDNHWBL-AOCRQIFASA-N
MW441.45 g/mol
LogP4.72
Rot. Bonds5

About 3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea

3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea (PubChem CID 156704364) has the molecular formula C22H34Cl2N4O and a molecular weight of 441.45 g/mol. Its IUPAC name is 3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
PubChem CID156704364
Molecular FormulaC22H34Cl2N4O
Molecular Weight441.45 g/mol
Exact Mass440.21
IUPAC Name3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
SMILESC[C@H]1CN(CCC2CCC(NC(=O)N(C)C)CC2)CCN1c1cccc(Cl)c1Cl
InChIInChI=1S/C22H34Cl2N4O/c1-16-15-27(13-14-28(16)20-6-4-5-19(23)21(20)24)12-11-17-7-9-18(10-8-17)25-22(29)26(2)3/h4-6,16-18H,7-15H2,1-3H3,(H,25,29)/t16-,17?,18?/m0/s1
InChIKeyRSCCRKFCDNHWBL-AOCRQIFASA-N
XLogP4.72
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea with MolForge

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Related Compounds

N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide
CID 156704383
N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide
CID 156704246
4-[2-[4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexan-1-amine
CID 175137576
N-[4-[2-[4-(2-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1-hydroxycyclopropane-1-carboxamide
CID 175603643
3-[4-[2-[4-(2,3-dichlorophenyl)-4,8-diazaspiro[2.6]nonan-8-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 156704357
N-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide
CID 175603557
[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea
CID 11200383
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methylpropanamide;hydrochloride
CID 162319855
4-[2-[(3R)-4-(2,3-dichloro-4-deuteriophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexan-1-amine
CID 156704239
1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea
CID 172991630
2-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-N,N-dimethylacetamide;hydrochloride
CID 158018409
[[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-hydroxymethylidene]-dimethylazanium
CID 139031870

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea (CID 156704364) is 3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea is C[C@H]1CN(CCC2CCC(NC(=O)N(C)C)CC2)CCN1c1cccc(Cl)c1Cl.
What is the InChIKey of 3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea?
The InChIKey is RSCCRKFCDNHWBL-AOCRQIFASA-N. The full InChI is InChI=1S/C22H34Cl2N4O/c1-16-15-27(13-14-28(16)20-6-4-5-19(23)21(20)24)12-11-17-7-9-18(10-8-17)25-22(29)26(2)3/h4-6,16-18H,7-15H2,1-3H3,(H,25,29)/t16-,17?,18?/m0/s1.
What are the key properties of 3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea?
3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea has a molecular weight of 441.45 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 156704364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).