1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea

C32H52ClN5O2 — CID 69446694

IUPAC1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea
SMILESCCN(CC)C(=O)N(C1CCCCC1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCC(N)CC2)CC1C
InChIInChI=1S/C32H52ClN5O2/c1-4-36(5-2)32(40)38(28-9-7-6-8-10-28)30-19-20-37(22-23(30)3)31(39)29(21-24-11-13-25(33)14-12-24)35-27-17-15-26(34)16-18-27/h11-14,23,26-30,35H,4-10,15-22,34H2,1-3H3/t23?,26?,27?,29-,30?/m1/s1
InChIKeyRZLJDXAGDWVIMY-WPHKXFJRSA-N
MW574.25 g/mol
LogP5.44
Rot. Bonds9

About 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea

1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea (PubChem CID 69446694) has the molecular formula C32H52ClN5O2 and a molecular weight of 574.25 g/mol. Its IUPAC name is 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea.

Molecular Properties

Compound Name1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea
PubChem CID69446694
Molecular FormulaC32H52ClN5O2
Molecular Weight574.25 g/mol
Exact Mass573.38
IUPAC Name1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea
SMILESCCN(CC)C(=O)N(C1CCCCC1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCC(N)CC2)CC1C
InChIInChI=1S/C32H52ClN5O2/c1-4-36(5-2)32(40)38(28-9-7-6-8-10-28)30-19-20-37(22-23(30)3)31(39)29(21-24-11-13-25(33)14-12-24)35-27-17-15-26(34)16-18-27/h11-14,23,26-30,35H,4-10,15-22,34H2,1-3H3/t23?,26?,27?,29-,30?/m1/s1
InChIKeyRZLJDXAGDWVIMY-WPHKXFJRSA-N
XLogP5.44
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.25
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea 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-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride
CID 69445642
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
1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea
CID 90833422
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69452190
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
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
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
N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide
CID 69449627
1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride
CID 11607016
(2R)-2-[(1-acetylpiperidin-4-yl)amino]-3-(4-chlorophenyl)-1-piperidin-1-ylpropan-1-one
CID 141138264

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea?
The IUPAC name of 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea (CID 69446694) is 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea.
What is the SMILES notation for 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea?
The canonical SMILES for 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea is CCN(CC)C(=O)N(C1CCCCC1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCC(N)CC2)CC1C.
What is the InChIKey of 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea?
The InChIKey is RZLJDXAGDWVIMY-WPHKXFJRSA-N. The full InChI is InChI=1S/C32H52ClN5O2/c1-4-36(5-2)32(40)38(28-9-7-6-8-10-28)30-19-20-37(22-23(30)3)31(39)29(21-24-11-13-25(33)14-12-24)35-27-17-15-26(34)16-18-27/h11-14,23,26-30,35H,4-10,15-22,34H2,1-3H3/t23?,26?,27?,29-,30?/m1/s1.
What are the key properties of 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea?
1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea has a molecular weight of 574.25 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea is sourced from PubChem (CID 69446694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).