N-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide

C27H30N4O — CID 54036187

IUPACN-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide
SMILESCOc1ccc(NC(=N/C(=N\c2ccccc2)N2CCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C27H30N4O/c1-32-25-18-16-24(17-19-25)28-26(22-12-6-4-7-13-22)30-27(29-23-14-8-5-9-15-23)31-20-10-2-3-11-21-31/h4-9,12-19H,2-3,10-11,20-21H2,1H3,(H,28,29,30)
InChIKeyLJCPAIHDOQMBBT-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.12
Rot. Bonds4

About N-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide

N-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide (PubChem CID 54036187) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide.

Molecular Properties

Compound NameN-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide
PubChem CID54036187
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC NameN-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide
SMILESCOc1ccc(NC(=N/C(=N\c2ccccc2)N2CCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C27H30N4O/c1-32-25-18-16-24(17-19-25)28-26(22-12-6-4-7-13-22)30-27(29-23-14-8-5-9-15-23)31-20-10-2-3-11-21-31/h4-9,12-19H,2-3,10-11,20-21H2,1H3,(H,28,29,30)
InChIKeyLJCPAIHDOQMBBT-UHFFFAOYSA-N
XLogP6.12
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[anilino(phenyl)methylidene]-N'-phenylpiperidine-1-carboximidamide
CID 54284526
(NZ)-N-[anilino-(2-methylphenyl)methylidene]-N'-phenylpyrrolidine-1-carboximidamide
CID 22388670
(NZ)-N-[amino(phenyl)methylidene]-N'-phenylpiperidine-1-carboximidamide
CID 23459662
4-methoxy-N'-(4-methoxyphenyl)-N-phenylbenzenecarboximidamide;hydrochloride
CID 72949778
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
1,2,3-tris(4-methoxyphenyl)guanidine
CID 12737122
1-(4-methoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
CID 1289713
N-(4-methoxyphenyl)-N'-(2-methylphenyl)benzenecarboximidamide;hydrochloride
CID 163339966
N'-[N'-(4-methoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 123407379
3-(4-methoxybenzoyl)-N-phenylpiperidine-1-carboxamide
CID 110394709
4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 2460838
(3R)-3-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 41036902

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide?
The IUPAC name of N-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide (CID 54036187) is N-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide.
What is the SMILES notation for N-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide?
The canonical SMILES for N-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide is COc1ccc(NC(=N/C(=N\c2ccccc2)N2CCCCCC2)c2ccccc2)cc1.
What is the InChIKey of N-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide?
The InChIKey is LJCPAIHDOQMBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-32-25-18-16-24(17-19-25)28-26(22-12-6-4-7-13-22)30-27(29-23-14-8-5-9-15-23)31-20-10-2-3-11-21-31/h4-9,12-19H,2-3,10-11,20-21H2,1H3,(H,28,29,30).
What are the key properties of N-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide?
N-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide has a molecular weight of 426.56 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide is sourced from PubChem (CID 54036187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).