1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone

C18H28N4O — CID 83980147

IUPAC1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone
SMILESCC1CN(C(C(=O)N2CCCCCC2)c2ccccn2)CCN1
InChIInChI=1S/C18H28N4O/c1-15-14-22(13-10-19-15)17(16-8-4-5-9-20-16)18(23)21-11-6-2-3-7-12-21/h4-5,8-9,15,17,19H,2-3,6-7,10-14H2,1H3
InChIKeyYGZMBPIPKOSCSV-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.82
Rot. Bonds3

About 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone

1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone (PubChem CID 83980147) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone
PubChem CID83980147
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone
SMILESCC1CN(C(C(=O)N2CCCCCC2)c2ccccn2)CCN1
InChIInChI=1S/C18H28N4O/c1-15-14-22(13-10-19-15)17(16-8-4-5-9-20-16)18(23)21-11-6-2-3-7-12-21/h4-5,8-9,15,17,19H,2-3,6-7,10-14H2,1H3
InChIKeyYGZMBPIPKOSCSV-UHFFFAOYSA-N
XLogP1.82
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid
CID 83980090
2-(2-methylpiperazin-1-yl)-2-pyridin-2-yl-1-pyrrolidin-1-ylethanone
CID 83980128
1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone
CID 83979472
2-(3-methylpiperazin-1-yl)-1-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethanone
CID 83979348
2-(3-methylpiperazin-1-yl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylethanone
CID 83979359
3-methyl-1-[2-(3-methylpiperidin-1-yl)-1-pyridin-2-ylethyl]piperazine
CID 83980175
N-(1-pyridin-2-ylethyl)piperidine-1-carboxamide
CID 113221669
2-phenyl-2-pyridin-2-yl-1-pyrrolidin-1-ylethanone
CID 110373332
2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83978415
2-(4-methylphenyl)-2-pyridin-2-yl-1-pyrrolidin-1-ylethanone
CID 110373433
2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 83978505
(3R)-1-(2-methylpropanoyl)-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide
CID 94091157

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone (CID 83980147) is 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone is CC1CN(C(C(=O)N2CCCCCC2)c2ccccn2)CCN1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone?
The InChIKey is YGZMBPIPKOSCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-15-14-22(13-10-19-15)17(16-8-4-5-9-20-16)18(23)21-11-6-2-3-7-12-21/h4-5,8-9,15,17,19H,2-3,6-7,10-14H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone?
1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone has a molecular weight of 316.45 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone is sourced from PubChem (CID 83980147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).