2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone

C21H31N3O — CID 129007494

IUPAC2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone
SMILESCN(Cc1ccccn1)C1CCCN(C(=O)CC2=CCCCC2)CC1
InChIInChI=1S/C21H31N3O/c1-23(17-19-10-5-6-13-22-19)20-11-7-14-24(15-12-20)21(25)16-18-8-3-2-4-9-18/h5-6,8,10,13,20H,2-4,7,9,11-12,14-17H2,1H3
InChIKeyWQSKHYRKBBUTIC-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.79
Rot. Bonds5

About 2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone

2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone (PubChem CID 129007494) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone
PubChem CID129007494
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone
SMILESCN(Cc1ccccn1)C1CCCN(C(=O)CC2=CCCCC2)CC1
InChIInChI=1S/C21H31N3O/c1-23(17-19-10-5-6-13-22-19)20-11-7-14-24(15-12-20)21(25)16-18-8-3-2-4-9-18/h5-6,8,10,13,20H,2-4,7,9,11-12,14-17H2,1H3
InChIKeyWQSKHYRKBBUTIC-UHFFFAOYSA-N
XLogP3.79
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129473864
1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129005727
1-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethanone
CID 83290596
1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-4-pyrrol-1-ylbutan-1-one
CID 129002934
(5-chlorofuran-2-yl)-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]methanone
CID 129473994
(4R)-N-cyclopent-3-en-1-yl-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carboxamide
CID 129331309
2-methyl-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-2-morpholin-4-ylpropan-1-one
CID 126815007
[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 129477768
4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile
CID 129343587
3-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide
CID 42098917
1-[(3R)-3-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]prop-2-en-1-one
CID 166764311
(2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one
CID 129341190

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone (CID 129007494) is 2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone is CN(Cc1ccccn1)C1CCCN(C(=O)CC2=CCCCC2)CC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone?
The InChIKey is WQSKHYRKBBUTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-23(17-19-10-5-6-13-22-19)20-11-7-14-24(15-12-20)21(25)16-18-8-3-2-4-9-18/h5-6,8,10,13,20H,2-4,7,9,11-12,14-17H2,1H3.
What are the key properties of 2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone?
2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone has a molecular weight of 341.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]ethanone is sourced from PubChem (CID 129007494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).