[5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid

C25H26N2O5 — CID 66597113

IUPAC[5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
SMILESCOc1cc(CO)ccc1NC(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)O)c1
InChIInChI=1S/C25H26N2O5/c1-32-23-15-18(16-28)11-13-21(23)26-24(29)9-5-6-17-10-12-20(19-7-3-2-4-8-19)22(14-17)27-25(30)31/h2-4,7-8,10-15,27-28H,5-6,9,16H2,1H3,(H,26,29)(H,30,31)
InChIKeyBAADHXRIXOEQIS-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.91
Rot. Bonds9

About [5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid

[5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (PubChem CID 66597113) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is [5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

Compound Name[5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
PubChem CID66597113
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name[5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
SMILESCOc1cc(CO)ccc1NC(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)O)c1
InChIInChI=1S/C25H26N2O5/c1-32-23-15-18(16-28)11-13-21(23)26-24(29)9-5-6-17-10-12-20(19-7-3-2-4-8-19)22(14-17)27-25(30)31/h2-4,7-8,10-15,27-28H,5-6,9,16H2,1H3,(H,26,29)(H,30,31)
InChIKeyBAADHXRIXOEQIS-UHFFFAOYSA-N
XLogP4.91
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597660
[5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597476
[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66596925
[5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 90240833
[5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid
CID 66597218
3-(3,4-dimethoxyphenyl)-N-(2-phenylphenyl)propanamide
CID 26727200
[5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid
CID 90241360
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597362
[5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 154486212
2-(3-methoxy-4-methylphenyl)-N-(2-phenylphenyl)acetamide
CID 17476881
[5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid
CID 66597777
N-(2,4-difluorophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110426742

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
The IUPAC name of [5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (CID 66597113) is [5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.
What is the SMILES notation for [5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
The canonical SMILES for [5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is COc1cc(CO)ccc1NC(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)O)c1.
What is the InChIKey of [5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
The InChIKey is BAADHXRIXOEQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-32-23-15-18(16-28)11-13-21(23)26-24(29)9-5-6-17-10-12-20(19-7-3-2-4-8-19)22(14-17)27-25(30)31/h2-4,7-8,10-15,27-28H,5-6,9,16H2,1H3,(H,26,29)(H,30,31).
What are the key properties of [5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
[5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid has a molecular weight of 434.49 g/mol, XLogP of 4.91, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 66597113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).