(4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone

C20H25N3O — CID 126820564

IUPAC(4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone
SMILESCC1CCCN(C(=O)c2cccc(NCc3ccccn3)c2)CC1
InChIInChI=1S/C20H25N3O/c1-16-6-5-12-23(13-10-16)20(24)17-7-4-9-18(14-17)22-15-19-8-2-3-11-21-19/h2-4,7-9,11,14,16,22H,5-6,10,12-13,15H2,1H3
InChIKeyOYUUHJLZEITYSE-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.96
Rot. Bonds4

About (4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone

(4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone (PubChem CID 126820564) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name(4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone
PubChem CID126820564
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone
SMILESCC1CCCN(C(=O)c2cccc(NCc3ccccn3)c2)CC1
InChIInChI=1S/C20H25N3O/c1-16-6-5-12-23(13-10-16)20(24)17-7-4-9-18(14-17)22-15-19-8-2-3-11-21-19/h2-4,7-9,11,14,16,22H,5-6,10,12-13,15H2,1H3
InChIKeyOYUUHJLZEITYSE-UHFFFAOYSA-N
XLogP3.96
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 22266022
1-(4-methylpiperidin-1-yl)-2-[3-(piperidine-1-carbonyl)anilino]ethanone
CID 54843401
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54841292
[3-(aminomethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622383
2-[3-(azepane-1-carbonyl)anilino]-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54841463
2-anilino-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54810526
(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250
1-(3-methylbenzoyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 113004430
N,N-dimethyl-3-(pyridin-2-ylmethylamino)benzamide
CID 43725442
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 4019473
[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249233
(3-methylpiperidin-1-yl)-[5-(pyridin-2-ylmethylamino)pyrazin-2-yl]methanone
CID 109283106

Frequently Asked Questions

What is the IUPAC name of (4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone?
The IUPAC name of (4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone (CID 126820564) is (4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone.
What is the SMILES notation for (4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone?
The canonical SMILES for (4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone is CC1CCCN(C(=O)c2cccc(NCc3ccccn3)c2)CC1.
What is the InChIKey of (4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone?
The InChIKey is OYUUHJLZEITYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-16-6-5-12-23(13-10-16)20(24)17-7-4-9-18(14-17)22-15-19-8-2-3-11-21-19/h2-4,7-9,11,14,16,22H,5-6,10,12-13,15H2,1H3.
What are the key properties of (4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone?
(4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone has a molecular weight of 323.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 126820564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).