azepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone

C21H27N3O2 — CID 109214460

IUPACazepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone
SMILESCOc1cccc(CCNc2ccnc(C(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C21H27N3O2/c1-26-19-8-6-7-17(15-19)9-11-22-18-10-12-23-20(16-18)21(25)24-13-4-2-3-5-14-24/h6-8,10,12,15-16H,2-5,9,11,13-14H2,1H3,(H,22,23)
InChIKeyOEWYTVMILGTGES-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.76
Rot. Bonds6

About azepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone

azepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone (PubChem CID 109214460) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is azepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone
PubChem CID109214460
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Nameazepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone
SMILESCOc1cccc(CCNc2ccnc(C(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C21H27N3O2/c1-26-19-8-6-7-17(15-19)9-11-22-18-10-12-23-20(16-18)21(25)24-13-4-2-3-5-14-24/h6-8,10,12,15-16H,2-5,9,11,13-14H2,1H3,(H,22,23)
InChIKeyOEWYTVMILGTGES-UHFFFAOYSA-N
XLogP3.76
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181814
N-cycloheptyl-4-[2-(3-methoxyphenyl)ethylamino]pyridine-2-carboxamide
CID 109214453
[4-[2-(4-methoxyphenyl)ethylamino]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208083
azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone
CID 109331013
[4-[2-(4-methoxyphenyl)ethylamino]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109214584
azepan-1-yl-[4-[(2-methoxyphenyl)methylamino]-2-pyridinyl]methanone
CID 109212072
4-[2-(4-fluorophenyl)ethylamino]-N-[2-(3-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 109214178
N-benzyl-4-[2-(3-methoxyphenyl)ethylamino]-N-methylpyridine-2-carboxamide
CID 109210893
[4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-pyridinyl]-morpholin-4-ylmethanone
CID 109206428
[4-(3-methylbutylamino)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204430
N-[2-(3-methoxyphenyl)ethyl]-2-(4-methylpiperidine-1-carbonyl)pyridine-4-carboxamide
CID 109081831
[4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 109208435

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone (CID 109214460) is azepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone is COc1cccc(CCNc2ccnc(C(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of azepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone?
The InChIKey is OEWYTVMILGTGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-26-19-8-6-7-17(15-19)9-11-22-18-10-12-23-20(16-18)21(25)24-13-4-2-3-5-14-24/h6-8,10,12,15-16H,2-5,9,11,13-14H2,1H3,(H,22,23).
What are the key properties of azepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone?
azepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone has a molecular weight of 353.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone is sourced from PubChem (CID 109214460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).