N'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide

C30H35N3O5 — CID 18464342

IUPACN'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide
SMILESCc1cc(NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCC(C)C(N)=O)c(C)cc1O
InChIInChI=1S/C30H35N3O5/c1-19(29(31)36)9-14-28(35)32-26(30(37)33-25-15-21(3)27(34)16-20(25)2)17-22-10-12-24(13-11-22)38-18-23-7-5-4-6-8-23/h4-8,10-13,15-16,19,26,34H,9,14,17-18H2,1-3H3,(H2,31,36)(H,32,35)(H,33,37)
InChIKeyVSOHWQQCOQXOGN-UHFFFAOYSA-N
MW517.63 g/mol
LogP4.16
Rot. Bonds12

About N'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide

N'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide (PubChem CID 18464342) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is N'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide.

Molecular Properties

Compound NameN'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide
PubChem CID18464342
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC NameN'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide
SMILESCc1cc(NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCC(C)C(N)=O)c(C)cc1O
InChIInChI=1S/C30H35N3O5/c1-19(29(31)36)9-14-28(35)32-26(30(37)33-25-15-21(3)27(34)16-20(25)2)17-22-10-12-24(13-11-22)38-18-23-7-5-4-6-8-23/h4-8,10-13,15-16,19,26,34H,9,14,17-18H2,1-3H3,(H2,31,36)(H,32,35)(H,33,37)
InChIKeyVSOHWQQCOQXOGN-UHFFFAOYSA-N
XLogP4.16
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanediamide
CID 18464299
2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide
CID 18464286
2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide
CID 18464338
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7950524
methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate
CID 41263642
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
N-[(2S)-1-oxo-1-(4-oxobutylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
CID 11069609
N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
CID 14608133
tert-butyl N-[2-[[1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 3131259
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
(2R)-2-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]butanamide
CID 163564541
methyl (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 170966374

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide?
The IUPAC name of N'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide (CID 18464342) is N'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide.
What is the SMILES notation for N'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide?
The canonical SMILES for N'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide is Cc1cc(NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCC(C)C(N)=O)c(C)cc1O.
What is the InChIKey of N'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide?
The InChIKey is VSOHWQQCOQXOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-19(29(31)36)9-14-28(35)32-26(30(37)33-25-15-21(3)27(34)16-20(25)2)17-22-10-12-24(13-11-22)38-18-23-7-5-4-6-8-23/h4-8,10-13,15-16,19,26,34H,9,14,17-18H2,1-3H3,(H2,31,36)(H,32,35)(H,33,37).
What are the key properties of N'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide?
N'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide has a molecular weight of 517.63 g/mol, XLogP of 4.16, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide is sourced from PubChem (CID 18464342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).