N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide

C18H31N3O2 — CID 17369175

IUPACN-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide
SMILESC/C(CC(=O)NC1CCCCCC1)=N\NC(=O)C1CCCCC1
InChIInChI=1S/C18H31N3O2/c1-14(20-21-18(23)15-9-5-4-6-10-15)13-17(22)19-16-11-7-2-3-8-12-16/h15-16H,2-13H2,1H3,(H,19,22)(H,21,23)/b20-14+
InChIKeyMMXAGPKUKOCZRO-XSFVSMFZSA-N
MW321.47 g/mol
LogP3.29
Rot. Bonds5

About N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide

N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide (PubChem CID 17369175) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide
PubChem CID17369175
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC NameN-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide
SMILESC/C(CC(=O)NC1CCCCCC1)=N\NC(=O)C1CCCCC1
InChIInChI=1S/C18H31N3O2/c1-14(20-21-18(23)15-9-5-4-6-10-15)13-17(22)19-16-11-7-2-3-8-12-16/h15-16H,2-13H2,1H3,(H,19,22)(H,21,23)/b20-14+
InChIKeyMMXAGPKUKOCZRO-XSFVSMFZSA-N
XLogP3.29
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.29
H-Bond Donors ≤ 52
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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Related Compounds

tert-butyl N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 6141635
N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide
CID 171981064
N-cycloheptyl-N'-cyclopentylpropanediamide
CID 108942189
N-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 2867599
N-[[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
CID 4307620
N'-[[4-(cyclohexylamino)-4-oxobutan-2-ylidene]amino]-N-(4-methylphenyl)oxamide
CID 3489844
3-cyclohexylimino-N-[4-(3-cyclohexyliminobutanoylamino)cyclohexyl]butanamide
CID 54169753
4-acetamido-N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6088595
N-cycloheptylcycloheptanecarboxamide
CID 129091005
N-cyclodecylcyclododecanecarboxamide
CID 135182352
N-[(E)-[4-(furan-2-ylmethylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide
CID 6270943
N-[[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]pyridine-2-carboxamide
CID 3108542

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide?
The IUPAC name of N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide (CID 17369175) is N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide.
What is the SMILES notation for N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide?
The canonical SMILES for N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide is C/C(CC(=O)NC1CCCCCC1)=N\NC(=O)C1CCCCC1.
What is the InChIKey of N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide?
The InChIKey is MMXAGPKUKOCZRO-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-14(20-21-18(23)15-9-5-4-6-10-15)13-17(22)19-16-11-7-2-3-8-12-16/h15-16H,2-13H2,1H3,(H,19,22)(H,21,23)/b20-14+.
What are the key properties of N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide?
N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide has a molecular weight of 321.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide is sourced from PubChem (CID 17369175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).