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

C25H26N2O4 — CID 66597660

IUPAC[5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
SMILESCc1cc(CO)ccc1NC(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)O)c1
InChIInChI=1S/C25H26N2O4/c1-17-14-19(16-28)11-13-22(17)26-24(29)9-5-6-18-10-12-21(20-7-3-2-4-8-20)23(15-18)27-25(30)31/h2-4,7-8,10-15,27-28H,5-6,9,16H2,1H3,(H,26,29)(H,30,31)
InChIKeyDLLAPFCIFRWALU-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.21
Rot. Bonds8

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

[5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (PubChem CID 66597660) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is [5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

Compound Name[5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
PubChem CID66597660
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name[5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
SMILESCc1cc(CO)ccc1NC(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)O)c1
InChIInChI=1S/C25H26N2O4/c1-17-14-19(16-28)11-13-22(17)26-24(29)9-5-6-18-10-12-21(20-7-3-2-4-8-20)23(15-18)27-25(30)31/h2-4,7-8,10-15,27-28H,5-6,9,16H2,1H3,(H,26,29)(H,30,31)
InChIKeyDLLAPFCIFRWALU-UHFFFAOYSA-N
XLogP5.21
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze [5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597113
[5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 90240833
[5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid
CID 90241360
[5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597476
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 141283610
[5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid
CID 66597777
[5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 154486212
[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87066265
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-(4-formyl-2-methylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate iodide
CID 87138818
[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66596925
[5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid
CID 66597218
2-[4-(3,4-dimethylphenyl)butanoylamino]-N-methylbenzamide
CID 110606651

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
The IUPAC name of [5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (CID 66597660) is [5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.
What is the SMILES notation for [5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
The canonical SMILES for [5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is Cc1cc(CO)ccc1NC(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)O)c1.
What is the InChIKey of [5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
The InChIKey is DLLAPFCIFRWALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-17-14-19(16-28)11-13-22(17)26-24(29)9-5-6-18-10-12-21(20-7-3-2-4-8-20)23(15-18)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-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
[5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid has a molecular weight of 418.49 g/mol, XLogP of 5.21, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 66597660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).