3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea

C25H33N3O2 — CID 42699913

IUPAC3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea
SMILESCc1cccc(NC(=O)N(CCC(=O)N2CCC(C)CC2)CCc2ccccc2)c1
InChIInChI=1S/C25H33N3O2/c1-20-11-15-27(16-12-20)24(29)14-18-28(17-13-22-8-4-3-5-9-22)25(30)26-23-10-6-7-21(2)19-23/h3-10,19-20H,11-18H2,1-2H3,(H,26,30)
InChIKeyYYKJNLFUWYKNCY-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.72
Rot. Bonds7

About 3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea

3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea (PubChem CID 42699913) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea
PubChem CID42699913
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea
SMILESCc1cccc(NC(=O)N(CCC(=O)N2CCC(C)CC2)CCc2ccccc2)c1
InChIInChI=1S/C25H33N3O2/c1-20-11-15-27(16-12-20)24(29)14-18-28(17-13-22-8-4-3-5-9-22)25(30)26-23-10-6-7-21(2)19-23/h3-10,19-20H,11-18H2,1-2H3,(H,26,30)
InChIKeyYYKJNLFUWYKNCY-UHFFFAOYSA-N
XLogP4.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate
CID 42699516
3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea
CID 42699912
N-(3-methylphenyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113006134
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
ethyl 1-[3-[(3-methoxyphenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate
CID 3613076
3-[acetyl(2-phenylethyl)amino]-N-(3-methylphenyl)propanamide
CID 113120810
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
CID 42699849
N-benzyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113118190
3-[benzyl(methyl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014307
N-(1-benzylpiperidin-4-yl)-3-[(3-methylphenyl)carbamoyl-propylamino]propanamide
CID 42700182
3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanamide
CID 10495245
ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate
CID 42700160

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea?
The IUPAC name of 3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea (CID 42699913) is 3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea.
What is the SMILES notation for 3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea?
The canonical SMILES for 3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea is Cc1cccc(NC(=O)N(CCC(=O)N2CCC(C)CC2)CCc2ccccc2)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea?
The InChIKey is YYKJNLFUWYKNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-20-11-15-27(16-12-20)24(29)14-18-28(17-13-22-8-4-3-5-9-22)25(30)26-23-10-6-7-21(2)19-23/h3-10,19-20H,11-18H2,1-2H3,(H,26,30).
What are the key properties of 3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea?
3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea has a molecular weight of 407.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea is sourced from PubChem (CID 42699913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).