1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea

C15H23ClN2O2 — CID 108898647

IUPAC1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea
SMILESCCCCOCCCNC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C15H23ClN2O2/c1-2-3-9-20-10-5-8-17-15(19)18-12-13-6-4-7-14(16)11-13/h4,6-7,11H,2-3,5,8-10,12H2,1H3,(H2,17,18,19)
InChIKeyANUQOTHKEPJBJQ-UHFFFAOYSA-N
MW298.81 g/mol
LogP3.35
Rot. Bonds9

About 1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea

1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea (PubChem CID 108898647) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea
PubChem CID108898647
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea
SMILESCCCCOCCCNC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C15H23ClN2O2/c1-2-3-9-20-10-5-8-17-15(19)18-12-13-6-4-7-14(16)11-13/h4,6-7,11H,2-3,5,8-10,12H2,1H3,(H2,17,18,19)
InChIKeyANUQOTHKEPJBJQ-UHFFFAOYSA-N
XLogP3.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.35
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]-2-methylguanidine
CID 111176582
1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea
CID 47217383
3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea
CID 86999313
(Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108837222
1-(3-butoxypropyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868142
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea
CID 108898807
N-[(3-chlorophenyl)methyl]-2-undecoxyethanamine
CID 22091512
1-[2-(3-chlorophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112970737
4-butoxy-N-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]benzamide
CID 7478451
1-[(5-chloro-2-methylphenyl)methyl]-3-[(3-chlorophenyl)methyl]urea
CID 42609411
1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[3-(2-phenylethoxy)propyl]urea
CID 55934144
1-[(3-chlorophenyl)methyl]-3-(2-hydroxy-3-methoxypropyl)urea
CID 111426617

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea?
The IUPAC name of 1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea (CID 108898647) is 1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea?
The canonical SMILES for 1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea is CCCCOCCCNC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea?
The InChIKey is ANUQOTHKEPJBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-2-3-9-20-10-5-8-17-15(19)18-12-13-6-4-7-14(16)11-13/h4,6-7,11H,2-3,5,8-10,12H2,1H3,(H2,17,18,19).
What are the key properties of 1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea?
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea has a molecular weight of 298.81 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea is sourced from PubChem (CID 108898647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).