1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea

C25H36N2O3 — CID 129120364

IUPAC1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea
SMILESCCCCCN(C(=O)N(CCCCC)c1ccc(CO)cc1)c1ccc(CO)cc1
InChIInChI=1S/C25H36N2O3/c1-3-5-7-17-26(23-13-9-21(19-28)10-14-23)25(30)27(18-8-6-4-2)24-15-11-22(20-29)12-16-24/h9-16,28-29H,3-8,17-20H2,1-2H3
InChIKeyOPVWUYDLKGCPBQ-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.48
Rot. Bonds12

About 1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea

1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea (PubChem CID 129120364) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea.

Molecular Properties

Compound Name1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea
PubChem CID129120364
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea
SMILESCCCCCN(C(=O)N(CCCCC)c1ccc(CO)cc1)c1ccc(CO)cc1
InChIInChI=1S/C25H36N2O3/c1-3-5-7-17-26(23-13-9-21(19-28)10-14-23)25(30)27(18-8-6-4-2)24-15-11-22(20-29)12-16-24/h9-16,28-29H,3-8,17-20H2,1-2H3
InChIKeyOPVWUYDLKGCPBQ-UHFFFAOYSA-N
XLogP5.48
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea 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

1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea
CID 129120352
N-(4-methylphenyl)-N-octylcarbamate
CID 57360038
1-butyl-1-(4-ethylphenyl)urea
CID 45095409
octyl(phenyl)carbamic acid
CID 54301990
(4-aminophenyl)-icosylcarbamic acid
CID 57279079
N-hexyl-N-phenylacetamide
CID 13217997
N-decyl-4-hydroxy-N-(4-hydroxyphenyl)benzamide
CID 168861521
N-hexyl-N-pyridin-4-yloctanamide
CID 102480897
N-(3,4-dihydroxyphenyl)-N-pentylpropanamide
CID 54195244
N-(4-aminobutyl)-N-[4-(2-methylpropyl)phenyl]propanamide
CID 19018999
N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide
CID 54000913
N-(3,4-dihydroxyphenyl)-N-hexylpropanamide
CID 54572400

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea?
The IUPAC name of 1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea (CID 129120364) is 1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea.
What is the SMILES notation for 1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea?
The canonical SMILES for 1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea is CCCCCN(C(=O)N(CCCCC)c1ccc(CO)cc1)c1ccc(CO)cc1.
What is the InChIKey of 1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea?
The InChIKey is OPVWUYDLKGCPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-3-5-7-17-26(23-13-9-21(19-28)10-14-23)25(30)27(18-8-6-4-2)24-15-11-22(20-29)12-16-24/h9-16,28-29H,3-8,17-20H2,1-2H3.
What are the key properties of 1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea?
1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea has a molecular weight of 412.57 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea is sourced from PubChem (CID 129120364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).