N-[(1S)-1-cyclohexyl-2-[2-(4-methoxyanilino)ethylamino]-2-oxoethyl]-3-methylbenzamide

C25H33N3O3 — CID 23648312

IUPACN-[(1S)-1-cyclohexyl-2-[2-(4-methoxyanilino)ethylamino]-2-oxoethyl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)C2CCCCC2)cc1
InChIInChI=1S/C25H33N3O3/c1-18-7-6-10-20(17-18)24(29)28-23(19-8-4-3-5-9-19)25(30)27-16-15-26-21-11-13-22(31-2)14-12-21/h6-7,10-14,17,19,23,26H,3-5,8-9,15-16H2,1-2H3,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKeyVEUMPOBSVCGSCK-QHCPKHFHSA-N
MW423.56 g/mol
LogP3.91
Rot. Bonds9

About N-[(1S)-1-cyclohexyl-2-[2-(4-methoxyanilino)ethylamino]-2-oxoethyl]-3-methylbenzamide

N-[(1S)-1-cyclohexyl-2-[2-(4-methoxyanilino)ethylamino]-2-oxoethyl]-3-methylbenzamide (PubChem CID 23648312) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[2-(4-methoxyanilino)ethylamino]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[2-(4-methoxyanilino)ethylamino]-2-oxoethyl]-3-methylbenzamide
PubChem CID23648312
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[(1S)-1-cyclohexyl-2-[2-(4-methoxyanilino)ethylamino]-2-oxoethyl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)C2CCCCC2)cc1
InChIInChI=1S/C25H33N3O3/c1-18-7-6-10-20(17-18)24(29)28-23(19-8-4-3-5-9-19)25(30)27-16-15-26-21-11-13-22(31-2)14-12-21/h6-7,10-14,17,19,23,26H,3-5,8-9,15-16H2,1-2H3,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKeyVEUMPOBSVCGSCK-QHCPKHFHSA-N
XLogP3.91
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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CID 48041
GR-103691
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CID 9909448
N-(4-methoxyphenyl)-4-methylbenzamide
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CID 5288679
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N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylcyclopentane-1-carboxamide
CID 4880035
(2S)-4-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-4-methylpentan-2-yl]-2-[(3-methoxyphenyl)formamido]butanamide
CID 11226457
(2S)-4-cyclohexyl-N-[(1S)-2-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-1-phenylethyl]-2-[(3-methoxyphenyl)formamido]butanamide
CID 11295906
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(4-phenylphenyl)formamido]propanamide
CID 11306593
(2S)-4-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-3-methylbutan-2-yl]-2-[(3-methoxyphenyl)formamido]butanamide
CID 11477975

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-(4-methoxyanilino)ethylamino]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-(4-methoxyanilino)ethylamino]-2-oxoethyl]-3-methylbenzamide (CID 23648312) is N-[(1S)-1-cyclohexyl-2-[2-(4-methoxyanilino)ethylamino]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[2-(4-methoxyanilino)ethylamino]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[2-(4-methoxyanilino)ethylamino]-2-oxoethyl]-3-methylbenzamide is COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)C2CCCCC2)cc1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[2-(4-methoxyanilino)ethylamino]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is VEUMPOBSVCGSCK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-18-7-6-10-20(17-18)24(29)28-23(19-8-4-3-5-9-19)25(30)27-16-15-26-21-11-13-22(31-2)14-12-21/h6-7,10-14,17,19,23,26H,3-5,8-9,15-16H2,1-2H3,(H,27,30)(H,28,29)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[2-(4-methoxyanilino)ethylamino]-2-oxoethyl]-3-methylbenzamide?
N-[(1S)-1-cyclohexyl-2-[2-(4-methoxyanilino)ethylamino]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 423.56 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[2-(4-methoxyanilino)ethylamino]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 23648312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).