1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea

C13H19ClN2O2 — CID 47217383

IUPAC1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea
SMILESCOCCCCNC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c1-18-8-3-2-7-15-13(17)16-10-11-5-4-6-12(14)9-11/h4-6,9H,2-3,7-8,10H2,1H3,(H2,15,16,17)
InChIKeyVVUYELKQHMBBJY-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.57
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea

1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea (PubChem CID 47217383) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea
PubChem CID47217383
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea
SMILESCOCCCCNC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c1-18-8-3-2-7-15-13(17)16-10-11-5-4-6-12(14)9-11/h4-6,9H,2-3,7-8,10H2,1H3,(H2,15,16,17)
InChIKeyVVUYELKQHMBBJY-UHFFFAOYSA-N
XLogP2.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.57
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

1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea
CID 108898647
1-[(3-chlorophenyl)methyl]-3-(2-hydroxy-3-methoxypropyl)urea
CID 111426617
N'-[2-(3-chlorophenyl)ethyl]-N-(3-methoxypropyl)propanediamide
CID 108943310
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717
1-[(5-chloro-2-methylphenyl)methyl]-3-[(3-chlorophenyl)methyl]urea
CID 42609411
1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-methoxypropyl)urea
CID 47440630
N-[2-(3-chlorophenyl)ethyl]-N'-(3-methoxypropyl)-2,2-dimethylpropanediamide
CID 108959695
1-[2-(3-chlorophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112970737
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836849
2-amino-N-[(3-chlorophenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120983730
1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901405
2-amino-N-[(3-chlorophenyl)methyl]-3-methoxypropanamide
CID 81082143

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea (CID 47217383) is 1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea is COCCCCNC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea?
The InChIKey is VVUYELKQHMBBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-18-8-3-2-7-15-13(17)16-10-11-5-4-6-12(14)9-11/h4-6,9H,2-3,7-8,10H2,1H3,(H2,15,16,17).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea?
1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea has a molecular weight of 270.76 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea is sourced from PubChem (CID 47217383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).