azepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone

C18H22N4O — CID 109213422

IUPACazepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone
SMILESO=C(c1cc(NCc2ccncc2)ccn1)N1CCCCCC1
InChIInChI=1S/C18H22N4O/c23-18(22-11-3-1-2-4-12-22)17-13-16(7-10-20-17)21-14-15-5-8-19-9-6-15/h5-10,13H,1-4,11-12,14H2,(H,20,21)
InChIKeyTUEDFAATRZICIE-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.10
Rot. Bonds4

About azepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone

azepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone (PubChem CID 109213422) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is azepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone
PubChem CID109213422
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Nameazepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone
SMILESO=C(c1cc(NCc2ccncc2)ccn1)N1CCCCCC1
InChIInChI=1S/C18H22N4O/c23-18(22-11-3-1-2-4-12-22)17-13-16(7-10-20-17)21-14-15-5-8-19-9-6-15/h5-10,13H,1-4,11-12,14H2,(H,20,21)
InChIKeyTUEDFAATRZICIE-UHFFFAOYSA-N
XLogP3.10
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(pyridin-4-ylmethylamino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181808
[4-[(3,4-dimethoxyphenyl)methylamino]-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204409
[4-(2-methylpropylamino)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109203044
azepan-1-yl-[4-[(2-methylphenyl)methylamino]-2-pyridinyl]methanone
CID 109210082
1-[4-[4-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109209018
[4-(3-methylbutylamino)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204430
azepan-1-yl-[4-(tert-butylamino)-2-pyridinyl]methanone
CID 109216956
azepan-1-yl-[4-[(2-methoxyphenyl)methylamino]-2-pyridinyl]methanone
CID 109212072
2-hydroxy-N-methyl-3-[[2-(piperidine-1-carbonyl)-4-pyridinyl]amino]propanamide
CID 146106337
[4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone
CID 133373184
[4-(benzylamino)-2-pyridinyl]-(4-benzylpiperidin-1-yl)methanone
CID 109209814
(4-methylpiperazin-1-yl)-[4-(pyridin-3-ylmethylamino)-2-pyridinyl]methanone
CID 109208075

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone (CID 109213422) is azepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone is O=C(c1cc(NCc2ccncc2)ccn1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone?
The InChIKey is TUEDFAATRZICIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c23-18(22-11-3-1-2-4-12-22)17-13-16(7-10-20-17)21-14-15-5-8-19-9-6-15/h5-10,13H,1-4,11-12,14H2,(H,20,21).
What are the key properties of azepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone?
azepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone has a molecular weight of 310.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone is sourced from PubChem (CID 109213422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).