4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile

C15H21N3O — CID 65075260

IUPAC4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile
SMILESCOc1cccc(NC2(C#N)CCCN(C)CC2)c1
InChIInChI=1S/C15H21N3O/c1-18-9-4-7-15(12-16,8-10-18)17-13-5-3-6-14(11-13)19-2/h3,5-6,11,17H,4,7-10H2,1-2H3
InChIKeyVHJCSIAXKXWUKH-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.49
Rot. Bonds3

About 4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile

4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile (PubChem CID 65075260) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile.

Molecular Properties

Compound Name4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile
PubChem CID65075260
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile
SMILESCOc1cccc(NC2(C#N)CCCN(C)CC2)c1
InChIInChI=1S/C15H21N3O/c1-18-9-4-7-15(12-16,8-10-18)17-13-5-3-6-14(11-13)19-2/h3,5-6,11,17H,4,7-10H2,1-2H3
InChIKeyVHJCSIAXKXWUKH-UHFFFAOYSA-N
XLogP2.49
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(1,2-dihydroacenaphthylen-1-yl)-4-(3-methoxyanilino)piperidine-4-carbonitrile
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3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile
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N-(1-cyanocycloheptyl)-3-methoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile?
The IUPAC name of 4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile (CID 65075260) is 4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile.
What is the SMILES notation for 4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile?
The canonical SMILES for 4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile is COc1cccc(NC2(C#N)CCCN(C)CC2)c1.
What is the InChIKey of 4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile?
The InChIKey is VHJCSIAXKXWUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-18-9-4-7-15(12-16,8-10-18)17-13-5-3-6-14(11-13)19-2/h3,5-6,11,17H,4,7-10H2,1-2H3.
What are the key properties of 4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile?
4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile is sourced from PubChem (CID 65075260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).