1-benzyl-3-(4-hydroxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

C25H35N3O2 — CID 126711340

IUPAC1-benzyl-3-(4-hydroxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(O)cc2C)CC1
InChIInChI=1S/C25H35N3O2/c1-4-8-20(3)27-15-13-22(14-16-27)28(18-21-9-6-5-7-10-21)25(30)26-24-12-11-23(29)17-19(24)2/h5-7,9-12,17,20,22,29H,4,8,13-16,18H2,1-3H3,(H,26,30)
InChIKeyWRDQLXBMQJSZJO-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.39
Rot. Bonds7

About 1-benzyl-3-(4-hydroxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-(4-hydroxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711340) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-benzyl-3-(4-hydroxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(4-hydroxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711340
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name1-benzyl-3-(4-hydroxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(O)cc2C)CC1
InChIInChI=1S/C25H35N3O2/c1-4-8-20(3)27-15-13-22(14-16-27)28(18-21-9-6-5-7-10-21)25(30)26-24-12-11-23(29)17-19(24)2/h5-7,9-12,17,20,22,29H,4,8,13-16,18H2,1-3H3,(H,26,30)
InChIKeyWRDQLXBMQJSZJO-UHFFFAOYSA-N
XLogP5.39
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxycarbamazepine
CID 129274
[4-[(4-Benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate
CID 122184984
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-4-hydroxy-phenyl]-3-(3-cyano-phenyl)-urea
CID 11048458
(7R,8R,9aR)-8-(3-hydroxyphenyl)-7,8-dimethyl-N-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide
CID 16094416
1-(4-Hydroxyphenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783213
4-benzyl-N-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 68341722
4-(4-fluorophenyl)-N-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 122184996
N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8007471
1-[2-[(4-Benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide
CID 11103844
3-[2-(Diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
CID 51085388
N-(4-hydroxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 122184995
N-(4-hydroxyphenyl)-4-(3-methylphenyl)piperazine-1-carboxamide
CID 122184998

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-hydroxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(4-hydroxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711340) is 1-benzyl-3-(4-hydroxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(4-hydroxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(4-hydroxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(O)cc2C)CC1.
What is the InChIKey of 1-benzyl-3-(4-hydroxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is WRDQLXBMQJSZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-4-8-20(3)27-15-13-22(14-16-27)28(18-21-9-6-5-7-10-21)25(30)26-24-12-11-23(29)17-19(24)2/h5-7,9-12,17,20,22,29H,4,8,13-16,18H2,1-3H3,(H,26,30).
What are the key properties of 1-benzyl-3-(4-hydroxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-(4-hydroxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 409.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-hydroxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).