3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea

C15H19ClN4O — CID 134109240

IUPAC3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea
SMILESCCCCNC(=O)N(CCC#N)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN4O/c1-2-3-10-18-15(21)20(11-4-9-17)19-12-13-5-7-14(16)8-6-13/h5-8,12H,2-4,10-11H2,1H3,(H,18,21)/b19-12+
InChIKeyRADARAXXYJMIQR-XDHOZWIPSA-N
MW306.80 g/mol
LogP3.40
Rot. Bonds7

About 3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea

3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea (PubChem CID 134109240) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is 3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea.

Molecular Properties

Compound Name3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea
PubChem CID134109240
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea
SMILESCCCCNC(=O)N(CCC#N)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN4O/c1-2-3-10-18-15(21)20(11-4-9-17)19-12-13-5-7-14(16)8-6-13/h5-8,12H,2-4,10-11H2,1H3,(H,18,21)/b19-12+
InChIKeyRADARAXXYJMIQR-XDHOZWIPSA-N
XLogP3.40
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea?
The IUPAC name of 3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea (CID 134109240) is 3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea.
What is the SMILES notation for 3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea?
The canonical SMILES for 3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea is CCCCNC(=O)N(CCC#N)/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea?
The InChIKey is RADARAXXYJMIQR-XDHOZWIPSA-N. The full InChI is InChI=1S/C15H19ClN4O/c1-2-3-10-18-15(21)20(11-4-9-17)19-12-13-5-7-14(16)8-6-13/h5-8,12H,2-4,10-11H2,1H3,(H,18,21)/b19-12+.
What are the key properties of 3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea?
3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea has a molecular weight of 306.80 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea is sourced from PubChem (CID 134109240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).