1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea

C18H21N3O3 — CID 59015915

IUPAC1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea
SMILESO=C(CCCc1ccc(O)cc1)NNC(=O)NCc1ccccc1
InChIInChI=1S/C18H21N3O3/c22-16-11-9-14(10-12-16)7-4-8-17(23)20-21-18(24)19-13-15-5-2-1-3-6-15/h1-3,5-6,9-12,22H,4,7-8,13H2,(H,20,23)(H2,19,21,24)
InChIKeyVRSQLWSDOFMCKI-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.25
Rot. Bonds6

About 1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea

1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea (PubChem CID 59015915) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea
PubChem CID59015915
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea
SMILESO=C(CCCc1ccc(O)cc1)NNC(=O)NCc1ccccc1
InChIInChI=1S/C18H21N3O3/c22-16-11-9-14(10-12-16)7-4-8-17(23)20-21-18(24)19-13-15-5-2-1-3-6-15/h1-3,5-6,9-12,22H,4,7-8,13H2,(H,20,23)(H2,19,21,24)
InChIKeyVRSQLWSDOFMCKI-UHFFFAOYSA-N
XLogP2.25
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea 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

(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide
CID 70277936
4-phenyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide
CID 60521527
N-benzyl-2-oxo-5-(4-phenylmethoxyphenyl)pentanamide
CID 54443194
N-methyl-4-[4-(4-phenylbutyl)phenyl]butanamide
CID 58974296
N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide
CID 107233854
6-(benzylcarbamoylamino)-6-oxohexanoic acid
CID 43447266
[4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid
CID 127027217
4-phenyl-N-(1H-pyrazol-4-ylmethyl)butanamide
CID 60769926
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylacetamide
CID 11857553
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
5-phenyl-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 118398571
6-(benzylamino)-6-oxohexanoic acid
CID 43529432

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea?
The IUPAC name of 1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea (CID 59015915) is 1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea.
What is the SMILES notation for 1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea?
The canonical SMILES for 1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea is O=C(CCCc1ccc(O)cc1)NNC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea?
The InChIKey is VRSQLWSDOFMCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-16-11-9-14(10-12-16)7-4-8-17(23)20-21-18(24)19-13-15-5-2-1-3-6-15/h1-3,5-6,9-12,22H,4,7-8,13H2,(H,20,23)(H2,19,21,24).
What are the key properties of 1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea?
1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea has a molecular weight of 327.38 g/mol, XLogP of 2.25, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(4-hydroxyphenyl)butanoylamino]urea is sourced from PubChem (CID 59015915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).