N-[(2S)-1-[2-(4-methoxy-2,6-dimethylanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide

C25H35N3O3 — CID 23648345

IUPACN-[(2S)-1-[2-(4-methoxy-2,6-dimethylanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
SMILESCOc1cc(C)c(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)c(C)c1
InChIInChI=1S/C25H35N3O3/c1-16(2)12-22(28-24(29)20-9-7-8-17(3)13-20)25(30)27-11-10-26-23-18(4)14-21(31-6)15-19(23)5/h7-9,13-16,22,26H,10-12H2,1-6H3,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKeyRNVBYSSYXDLACM-QFIPXVFZSA-N
MW425.57 g/mol
LogP3.99
Rot. Bonds10

About N-[(2S)-1-[2-(4-methoxy-2,6-dimethylanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide

N-[(2S)-1-[2-(4-methoxy-2,6-dimethylanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide (PubChem CID 23648345) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-methoxy-2,6-dimethylanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-methoxy-2,6-dimethylanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
PubChem CID23648345
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC NameN-[(2S)-1-[2-(4-methoxy-2,6-dimethylanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
SMILESCOc1cc(C)c(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)c(C)c1
InChIInChI=1S/C25H35N3O3/c1-16(2)12-22(28-24(29)20-9-7-8-17(3)13-20)25(30)27-11-10-26-23-18(4)14-21(31-6)15-19(23)5/h7-9,13-16,22,26H,10-12H2,1-6H3,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKeyRNVBYSSYXDLACM-QFIPXVFZSA-N
XLogP3.99
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.99
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

N1-acetyl-N2-formyl-5-methoxykynuramine
CID 171161
(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
(2S)-4-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]butanamide
CID 23648314
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-2-phenylacetamide
CID 23648315
(2S)-3-(4-chlorophenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648317
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-3-(4-methylphenyl)-2-[(3-methylphenyl)formamido]propanamide
CID 23648320
Arylaminoethyl amide, 5k
CID 23648321
(2S)-3-(4-methoxyphenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648322
(2S)-3-(4-acetamidophenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648323

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(4-methoxy-2,6-dimethylanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-(4-methoxy-2,6-dimethylanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide (CID 23648345) is N-[(2S)-1-[2-(4-methoxy-2,6-dimethylanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-methoxy-2,6-dimethylanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(4-methoxy-2,6-dimethylanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide is COc1cc(C)c(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)c(C)c1.
What is the InChIKey of N-[(2S)-1-[2-(4-methoxy-2,6-dimethylanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
The InChIKey is RNVBYSSYXDLACM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-16(2)12-22(28-24(29)20-9-7-8-17(3)13-20)25(30)27-11-10-26-23-18(4)14-21(31-6)15-19(23)5/h7-9,13-16,22,26H,10-12H2,1-6H3,(H,27,30)(H,28,29)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-methoxy-2,6-dimethylanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[2-(4-methoxy-2,6-dimethylanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide has a molecular weight of 425.57 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(4-methoxy-2,6-dimethylanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).