N-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide

C16H25N3O — CID 171400486

IUPACN-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide
SMILESCC1CCCC(C(=O)N/N=C/C2CCC(C#N)CC2)C1
InChIInChI=1S/C16H25N3O/c1-12-3-2-4-15(9-12)16(20)19-18-11-14-7-5-13(10-17)6-8-14/h11-15H,2-9H2,1H3,(H,19,20)/b18-11+
InChIKeyORHLQAXYAFKTFE-WOJGMQOQSA-N
MW275.40 g/mol
LogP3.24
Rot. Bonds3

About N-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide

N-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide (PubChem CID 171400486) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is N-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide
PubChem CID171400486
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC NameN-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide
SMILESCC1CCCC(C(=O)N/N=C/C2CCC(C#N)CC2)C1
InChIInChI=1S/C16H25N3O/c1-12-3-2-4-15(9-12)16(20)19-18-11-14-7-5-13(10-17)6-8-14/h11-15H,2-9H2,1H3,(H,19,20)/b18-11+
InChIKeyORHLQAXYAFKTFE-WOJGMQOQSA-N
XLogP3.24
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide (CID 171400486) is N-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide is CC1CCCC(C(=O)N/N=C/C2CCC(C#N)CC2)C1.
What is the InChIKey of N-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide?
The InChIKey is ORHLQAXYAFKTFE-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12-3-2-4-15(9-12)16(20)19-18-11-14-7-5-13(10-17)6-8-14/h11-15H,2-9H2,1H3,(H,19,20)/b18-11+.
What are the key properties of N-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide?
N-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide has a molecular weight of 275.40 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 171400486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).