N-butyl-N'-[(E)-(3-chlorophenyl)methylideneamino]hexanediamide

C17H24ClN3O2 — CID 20846955

IUPACN-butyl-N'-[(E)-(3-chlorophenyl)methylideneamino]hexanediamide
SMILESCCCCNC(=O)CCCCC(=O)N/N=C/c1cccc(Cl)c1
InChIInChI=1S/C17H24ClN3O2/c1-2-3-11-19-16(22)9-4-5-10-17(23)21-20-13-14-7-6-8-15(18)12-14/h6-8,12-13H,2-5,9-11H2,1H3,(H,19,22)(H,21,23)/b20-13+
InChIKeyUVPZKEROGZIPEE-DEDYPNTBSA-N
MW337.85 g/mol
LogP3.27
Rot. Bonds10

About N-butyl-N'-[(E)-(3-chlorophenyl)methylideneamino]hexanediamide

N-butyl-N'-[(E)-(3-chlorophenyl)methylideneamino]hexanediamide (PubChem CID 20846955) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is N-butyl-N'-[(E)-(3-chlorophenyl)methylideneamino]hexanediamide.

Molecular Properties

Compound NameN-butyl-N'-[(E)-(3-chlorophenyl)methylideneamino]hexanediamide
PubChem CID20846955
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC NameN-butyl-N'-[(E)-(3-chlorophenyl)methylideneamino]hexanediamide
SMILESCCCCNC(=O)CCCCC(=O)N/N=C/c1cccc(Cl)c1
InChIInChI=1S/C17H24ClN3O2/c1-2-3-11-19-16(22)9-4-5-10-17(23)21-20-13-14-7-6-8-15(18)12-14/h6-8,12-13H,2-5,9-11H2,1H3,(H,19,22)(H,21,23)/b20-13+
InChIKeyUVPZKEROGZIPEE-DEDYPNTBSA-N
XLogP3.27
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.27
H-Bond Donors ≤ 52
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 N-butyl-N'-[(E)-(3-chlorophenyl)methylideneamino]hexanediamide?
The IUPAC name of N-butyl-N'-[(E)-(3-chlorophenyl)methylideneamino]hexanediamide (CID 20846955) is N-butyl-N'-[(E)-(3-chlorophenyl)methylideneamino]hexanediamide.
What is the SMILES notation for N-butyl-N'-[(E)-(3-chlorophenyl)methylideneamino]hexanediamide?
The canonical SMILES for N-butyl-N'-[(E)-(3-chlorophenyl)methylideneamino]hexanediamide is CCCCNC(=O)CCCCC(=O)N/N=C/c1cccc(Cl)c1.
What is the InChIKey of N-butyl-N'-[(E)-(3-chlorophenyl)methylideneamino]hexanediamide?
The InChIKey is UVPZKEROGZIPEE-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-2-3-11-19-16(22)9-4-5-10-17(23)21-20-13-14-7-6-8-15(18)12-14/h6-8,12-13H,2-5,9-11H2,1H3,(H,19,22)(H,21,23)/b20-13+.
What are the key properties of N-butyl-N'-[(E)-(3-chlorophenyl)methylideneamino]hexanediamide?
N-butyl-N'-[(E)-(3-chlorophenyl)methylideneamino]hexanediamide has a molecular weight of 337.85 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[(E)-(3-chlorophenyl)methylideneamino]hexanediamide is sourced from PubChem (CID 20846955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).