N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide

C27H38N4O3 — CID 11374748

IUPACN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C27H38N4O3/c1-31(2)23-11-7-10-21(19-23)26(32)30-25(18-20-8-5-4-6-9-20)27(33)29-17-16-28-22-12-14-24(34-3)15-13-22/h7,10-15,19-20,25,28H,4-6,8-9,16-18H2,1-3H3,(H,29,33)(H,30,32)/t25-/m0/s1
InChIKeyCXYZWTZMRDYRKC-VWLOTQADSA-N
MW466.63 g/mol
LogP4.06
Rot. Bonds11

About N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide

N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide (PubChem CID 11374748) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide
PubChem CID11374748
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C27H38N4O3/c1-31(2)23-11-7-10-21(19-23)26(32)30-25(18-20-8-5-4-6-9-20)27(33)29-17-16-28-22-12-14-24(34-3)15-13-22/h7,10-15,19-20,25,28H,4-6,8-9,16-18H2,1-3H3,(H,29,33)(H,30,32)/t25-/m0/s1
InChIKeyCXYZWTZMRDYRKC-VWLOTQADSA-N
XLogP4.06
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide
CID 74078104
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide
CID 23648334
3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide
CID 11168269
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenoxybenzamide
CID 23648337
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide
CID 11180766
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
CID 21055492
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide
CID 87849661
3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 58700151
1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide
CID 91498963
4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid
CID 11753419
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 11478528
N-(2-amino-1-cyclohexylethyl)-3-(dimethylamino)benzamide
CID 115309240

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide (CID 11374748) is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(N(C)C)c2)cc1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide?
The InChIKey is CXYZWTZMRDYRKC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-31(2)23-11-7-10-21(19-23)26(32)30-25(18-20-8-5-4-6-9-20)27(33)29-17-16-28-22-12-14-24(34-3)15-13-22/h7,10-15,19-20,25,28H,4-6,8-9,16-18H2,1-3H3,(H,29,33)(H,30,32)/t25-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide?
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide has a molecular weight of 466.63 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide is sourced from PubChem (CID 11374748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).