1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea

C18H22ClN3O — CID 46647437

IUPAC1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea
SMILESCN(CCCNC(=O)Nc1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C18H22ClN3O/c1-22(14-15-6-3-2-4-7-15)13-5-12-20-18(23)21-17-10-8-16(19)9-11-17/h2-4,6-11H,5,12-14H2,1H3,(H2,20,21,23)
InChIKeyWNMDWWYBZVKEEB-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.98
Rot. Bonds7

About 1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea

1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea (PubChem CID 46647437) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea
PubChem CID46647437
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea
SMILESCN(CCCNC(=O)Nc1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C18H22ClN3O/c1-22(14-15-6-3-2-4-7-15)13-5-12-20-18(23)21-17-10-8-16(19)9-11-17/h2-4,6-11H,5,12-14H2,1H3,(H2,20,21,23)
InChIKeyWNMDWWYBZVKEEB-UHFFFAOYSA-N
XLogP3.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(methyl)amino]-N-(4-chlorophenyl)propanamide
CID 882844
1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-phenylurea
CID 11674321
1-[3-[bis[2-(4-chlorophenyl)ethyl]amino]propyl]-3-phenylurea
CID 22506194
1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea
CID 115573375
2-[benzyl(methyl)amino]ethyl N-(4-chlorophenyl)carbamate
CID 24836409
1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]ethyl]-3-phenylurea
CID 113067081
4-chloro-N-[3-[(4-ethylphenyl)carbamoylamino]propyl]-N-phenylbenzamide
CID 42705311
N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25491544
1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea
CID 115582781
3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid
CID 113340772
1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
CID 8600302
N-(4-chlorophenyl)-3-[methyl(3-phenylpropyl)amino]propanamide
CID 55850747

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea (CID 46647437) is 1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea is CN(CCCNC(=O)Nc1ccc(Cl)cc1)Cc1ccccc1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea?
The InChIKey is WNMDWWYBZVKEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-22(14-15-6-3-2-4-7-15)13-5-12-20-18(23)21-17-10-8-16(19)9-11-17/h2-4,6-11H,5,12-14H2,1H3,(H2,20,21,23).
What are the key properties of 1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea?
1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea has a molecular weight of 331.85 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 46647437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).