N'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide

C16H20ClN3O2 — CID 21211605

IUPACN'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide
SMILESO=C(CC(=O)NC1CCCCC1)N/N=C/c1cccc(Cl)c1
InChIInChI=1S/C16H20ClN3O2/c17-13-6-4-5-12(9-13)11-18-20-16(22)10-15(21)19-14-7-2-1-3-8-14/h4-6,9,11,14H,1-3,7-8,10H2,(H,19,21)(H,20,22)/b18-11+
InChIKeyIJVUHTBMDXTFOE-WOJGMQOQSA-N
MW321.81 g/mol
LogP2.63
Rot. Bonds5

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

N'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide (PubChem CID 21211605) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is N'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide.

Molecular Properties

Compound NameN'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide
PubChem CID21211605
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC NameN'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide
SMILESO=C(CC(=O)NC1CCCCC1)N/N=C/c1cccc(Cl)c1
InChIInChI=1S/C16H20ClN3O2/c17-13-6-4-5-12(9-13)11-18-20-16(22)10-15(21)19-14-7-2-1-3-8-14/h4-6,9,11,14H,1-3,7-8,10H2,(H,19,21)(H,20,22)/b18-11+
InChIKeyIJVUHTBMDXTFOE-WOJGMQOQSA-N
XLogP2.63
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide
CID 21211606
N,N'-bis[(3-chlorophenyl)methylideneamino]propanediamide
CID 3386676
N-cyclohexyl-N'-[(2,4-dichlorophenyl)methylideneamino]propanediamide
CID 1098758
N'-[(Z)-(3-chlorophenyl)methylideneamino]-N-cyclopropyloxamide
CID 9352220
(1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98048536
N-cyclohexyl-N'-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
CID 3829252
N-[(E)-(3-chlorophenyl)methylideneamino]-2-oxo-2-piperidin-1-ylacetamide
CID 5335973
N'-[(Z)-(3-bromophenyl)methylideneamino]-N-cyclohexyloxamide
CID 94844326
N-cyclohexyl-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]propanediamide
CID 3734447
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 8930334
N-[(E)-(3-chlorophenyl)methylideneamino]octadecanamide
CID 45054960
N-[(3-chlorophenyl)methylideneamino]hexadecanamide
CID 75087758

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide?
The IUPAC name of N'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide (CID 21211605) is N'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide.
What is the SMILES notation for N'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide?
The canonical SMILES for N'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide is O=C(CC(=O)NC1CCCCC1)N/N=C/c1cccc(Cl)c1.
What is the InChIKey of N'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide?
The InChIKey is IJVUHTBMDXTFOE-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c17-13-6-4-5-12(9-13)11-18-20-16(22)10-15(21)19-14-7-2-1-3-8-14/h4-6,9,11,14H,1-3,7-8,10H2,(H,19,21)(H,20,22)/b18-11+.
What are the key properties of N'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide?
N'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide has a molecular weight of 321.81 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide is sourced from PubChem (CID 21211605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).