azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone

C20H24ClN3O — CID 109161934

IUPACazepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone
SMILESO=C(c1ccc(NCCc2cccc(Cl)c2)nc1)N1CCCCCC1
InChIInChI=1S/C20H24ClN3O/c21-18-7-5-6-16(14-18)10-11-22-19-9-8-17(15-23-19)20(25)24-12-3-1-2-4-13-24/h5-9,14-15H,1-4,10-13H2,(H,22,23)
InChIKeyNWTZNRGZFOEMTO-UHFFFAOYSA-N
MW357.89 g/mol
LogP4.41
Rot. Bonds5

About azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone

azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone (PubChem CID 109161934) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone
PubChem CID109161934
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Nameazepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone
SMILESO=C(c1ccc(NCCc2cccc(Cl)c2)nc1)N1CCCCCC1
InChIInChI=1S/C20H24ClN3O/c21-18-7-5-6-16(14-18)10-11-22-19-9-8-17(15-23-19)20(25)24-12-3-1-2-4-13-24/h5-9,14-15H,1-4,10-13H2,(H,22,23)
InChIKeyNWTZNRGZFOEMTO-UHFFFAOYSA-N
XLogP4.41
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone
CID 50922681
2-Chloro-N11-ethyl-N5-methyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453326
Dipyridodiazepinone deriv. 14
CID 463143
Dipyridodiazepinone deriv. 15
CID 463144
5-Chloro-2-ethyl-9-methyl-13-[2-(pyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470666
5-Chloro-2-ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470667
5-Chloro-2-ethyl-9-methyl-13-[(phenylamino)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470669
5-Chloro-2-ethyl-9-methyl-13-{[methyl(phenyl)amino]methyl}-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470674
13-{[(3-Aminophenyl)amino]methyl}-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470675
5-Chloro-2-ethyl-9-methyl-13-[2-(4-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470741
5-Chloro-2-ethyl-9-methyl-13-[2-(3-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470742
5-Chloro-2-ethyl-9-methyl-13-[2-(2-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470746

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone (CID 109161934) is azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone is O=C(c1ccc(NCCc2cccc(Cl)c2)nc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone?
The InChIKey is NWTZNRGZFOEMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O/c21-18-7-5-6-16(14-18)10-11-22-19-9-8-17(15-23-19)20(25)24-12-3-1-2-4-13-24/h5-9,14-15H,1-4,10-13H2,(H,22,23).
What are the key properties of azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone?
azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone has a molecular weight of 357.89 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone is sourced from PubChem (CID 109161934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).