N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide

C31H41ClN4O3 — CID 23575018

IUPACN-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
SMILESCN(C)CCC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CC(N(C(=O)Cc2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C31H41ClN4O3/c1-34(2)18-17-29(37)33-28(19-24-13-15-25(32)16-14-24)31(39)35-21-27(22-35)36(26-11-7-4-8-12-26)30(38)20-23-9-5-3-6-10-23/h3,5-6,9-10,13-16,26-28H,4,7-8,11-12,17-22H2,1-2H3,(H,33,37)
InChIKeyYPSMGSKOJNEFID-UHFFFAOYSA-N
MW553.15 g/mol
LogP3.93
Rot. Bonds11

About N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide

N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide (PubChem CID 23575018) has the molecular formula C31H41ClN4O3 and a molecular weight of 553.15 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
PubChem CID23575018
Molecular FormulaC31H41ClN4O3
Molecular Weight553.15 g/mol
Exact Mass552.29
IUPAC NameN-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
SMILESCN(C)CCC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CC(N(C(=O)Cc2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C31H41ClN4O3/c1-34(2)18-17-29(37)33-28(19-24-13-15-25(32)16-14-24)31(39)35-21-27(22-35)36(26-11-7-4-8-12-26)30(38)20-23-9-5-3-6-10-23/h3,5-6,9-10,13-16,26-28H,4,7-8,11-12,17-22H2,1-2H3,(H,33,37)
InChIKeyYPSMGSKOJNEFID-UHFFFAOYSA-N
XLogP3.93
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.15
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575029
N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575031
N-[1-[2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 23574990
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 58633936
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide
CID 58633979
N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575026
N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11753741
3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide
CID 58633949
N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23588994
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-[(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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide (CID 23575018) is N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide is CN(C)CCC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CC(N(C(=O)Cc2ccccc2)C2CCCCC2)C1.
What is the InChIKey of N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide?
The InChIKey is YPSMGSKOJNEFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN4O3/c1-34(2)18-17-29(37)33-28(19-24-13-15-25(32)16-14-24)31(39)35-21-27(22-35)36(26-11-7-4-8-12-26)30(38)20-23-9-5-3-6-10-23/h3,5-6,9-10,13-16,26-28H,4,7-8,11-12,17-22H2,1-2H3,(H,33,37).
What are the key properties of N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide?
N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide has a molecular weight of 553.15 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 23575018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).