1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea

C25H36N2O3 — CID 123870244

IUPAC1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea
SMILESCc1ccc(NC(=O)N(CCCO)C(C)c2ccccc2)cc1OCCCC(C)C
InChIInChI=1S/C25H36N2O3/c1-19(2)10-8-17-30-24-18-23(14-13-20(24)3)26-25(29)27(15-9-16-28)21(4)22-11-6-5-7-12-22/h5-7,11-14,18-19,21,28H,8-10,15-17H2,1-4H3,(H,26,29)
InChIKeyZVDDVIXDTPULAV-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.79
Rot. Bonds11

About 1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea

1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea (PubChem CID 123870244) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea
PubChem CID123870244
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea
SMILESCc1ccc(NC(=O)N(CCCO)C(C)c2ccccc2)cc1OCCCC(C)C
InChIInChI=1S/C25H36N2O3/c1-19(2)10-8-17-30-24-18-23(14-13-20(24)3)26-25(29)27(15-9-16-28)21(4)22-11-6-5-7-12-22/h5-7,11-14,18-19,21,28H,8-10,15-17H2,1-4H3,(H,26,29)
InChIKeyZVDDVIXDTPULAV-UHFFFAOYSA-N
XLogP5.79
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)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

1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea
CID 71450410
3-[3-(difluoromethoxy)-4-methylphenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
CID 75521625
1-(3-methoxypropyl)-3-phenyl-1-(1-pyridin-4-ylethyl)urea
CID 4070233
1-(1-hydroxypropan-2-yl)-3-[4-methyl-3-(3-methylbutoxy)phenyl]urea
CID 111443385
4-amino-N-[4-methyl-3-(3-methylbutoxy)phenyl]pentanamide
CID 120563196
4-amino-N-[4-methyl-3-(3-methylbutoxy)phenyl]butanamide;hydrochloride
CID 119332237
3-(2,5-dimethylphenoxy)-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide
CID 61039897
(2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide
CID 111443382
5-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653024
2-[acetyl(1-phenylethyl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 113162035
3-[(3-methoxyphenyl)carbamoyl-(1-phenylethyl)amino]-N-(2-phenylethyl)propanamide
CID 42702946
ethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate
CID 154161883

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea (CID 123870244) is 1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea is Cc1ccc(NC(=O)N(CCCO)C(C)c2ccccc2)cc1OCCCC(C)C.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea?
The InChIKey is ZVDDVIXDTPULAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-19(2)10-8-17-30-24-18-23(14-13-20(24)3)26-25(29)27(15-9-16-28)21(4)22-11-6-5-7-12-22/h5-7,11-14,18-19,21,28H,8-10,15-17H2,1-4H3,(H,26,29).
What are the key properties of 1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea?
1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea has a molecular weight of 412.57 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea is sourced from PubChem (CID 123870244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).