1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea

C17H27N3O2 — CID 111508504

IUPAC1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea
SMILESCCC(CO)NC(=O)NC1CCCN(c2ccc(C)cc2)C1
InChIInChI=1S/C17H27N3O2/c1-3-14(12-21)18-17(22)19-15-5-4-10-20(11-15)16-8-6-13(2)7-9-16/h6-9,14-15,21H,3-5,10-12H2,1-2H3,(H2,18,19,22)
InChIKeyRTSGMUXCMBYVLR-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.03
Rot. Bonds5

About 1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea

1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea (PubChem CID 111508504) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea
PubChem CID111508504
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea
SMILESCCC(CO)NC(=O)NC1CCCN(c2ccc(C)cc2)C1
InChIInChI=1S/C17H27N3O2/c1-3-14(12-21)18-17(22)19-15-5-4-10-20(11-15)16-8-6-13(2)7-9-16/h6-9,14-15,21H,3-5,10-12H2,1-2H3,(H2,18,19,22)
InChIKeyRTSGMUXCMBYVLR-UHFFFAOYSA-N
XLogP2.03
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 125131576
1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 86817506
1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea
CID 111508510
1-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxybutan-2-yl)urea
CID 18564419
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxybutan-2-yl)urea
CID 43970430
(2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide
CID 125138833
N-(2,2-difluoroethyl)-1-(4-methylphenyl)piperidin-3-amine
CID 83993100
[(3R)-1-phenylpiperidin-3-yl]carbamic acid
CID 89499357
N-(cyclopropylmethyl)-1-(4-methylphenyl)piperidin-3-amine
CID 83996558
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxybutan-2-yl)urea
CID 18572761
N-[1-[4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide
CID 91321572
N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110042103

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea (CID 111508504) is 1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea is CCC(CO)NC(=O)NC1CCCN(c2ccc(C)cc2)C1.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea?
The InChIKey is RTSGMUXCMBYVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-3-14(12-21)18-17(22)19-15-5-4-10-20(11-15)16-8-6-13(2)7-9-16/h6-9,14-15,21H,3-5,10-12H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea?
1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea has a molecular weight of 305.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea is sourced from PubChem (CID 111508504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).