1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea

C20H25N3O — CID 56923040

IUPAC1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea
SMILESCC1CCCN(c2ccc(CNC(=O)Nc3ccccc3)cc2)C1
InChIInChI=1S/C20H25N3O/c1-16-6-5-13-23(15-16)19-11-9-17(10-12-19)14-21-20(24)22-18-7-3-2-4-8-18/h2-4,7-12,16H,5-6,13-15H2,1H3,(H2,21,22,24)
InChIKeyQGMUAKWQFDWRQS-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.24
Rot. Bonds4

About 1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea

1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea (PubChem CID 56923040) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea
PubChem CID56923040
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea
SMILESCC1CCCN(c2ccc(CNC(=O)Nc3ccccc3)cc2)C1
InChIInChI=1S/C20H25N3O/c1-16-6-5-13-23(15-16)19-11-9-17(10-12-19)14-21-20(24)22-18-7-3-2-4-8-18/h2-4,7-12,16H,5-6,13-15H2,1H3,(H2,21,22,24)
InChIKeyQGMUAKWQFDWRQS-UHFFFAOYSA-N
XLogP4.24
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 100610781
2-(2-fluorophenyl)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide
CID 100637147
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
CID 97219987
N-benzyl-5-(3-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 109187875
1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea
CID 100723971
1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea
CID 100723624
N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 53278603
N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-2-thiophen-2-ylacetamide
CID 73253664
1-[4-[[(4-fluorophenyl)carbamoylamino]methyl]phenyl]piperidine-3-carboxamide
CID 47062453
(2S)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide
CID 125049776
(2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide
CID 125049780
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea?
The IUPAC name of 1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea (CID 56923040) is 1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea is CC1CCCN(c2ccc(CNC(=O)Nc3ccccc3)cc2)C1.
What is the InChIKey of 1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea?
The InChIKey is QGMUAKWQFDWRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-16-6-5-13-23(15-16)19-11-9-17(10-12-19)14-21-20(24)22-18-7-3-2-4-8-18/h2-4,7-12,16H,5-6,13-15H2,1H3,(H2,21,22,24).
What are the key properties of 1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea?
1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea has a molecular weight of 323.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea is sourced from PubChem (CID 56923040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).