azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone

C20H24ClN3O3 — CID 109176055

IUPACazepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone
SMILESCOc1cc(Nc2cc(C(=O)N3CCCCCC3)ccn2)c(OC)cc1Cl
InChIInChI=1S/C20H24ClN3O3/c1-26-17-13-16(18(27-2)12-15(17)21)23-19-11-14(7-8-22-19)20(25)24-9-5-3-4-6-10-24/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,22,23)
InChIKeyBDVNKFRNGGDLKZ-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.51
Rot. Bonds5

About azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone

azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone (PubChem CID 109176055) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone
PubChem CID109176055
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Nameazepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone
SMILESCOc1cc(Nc2cc(C(=O)N3CCCCCC3)ccn2)c(OC)cc1Cl
InChIInChI=1S/C20H24ClN3O3/c1-26-17-13-16(18(27-2)12-15(17)21)23-19-11-14(7-8-22-19)20(25)24-9-5-3-4-6-10-24/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,22,23)
InChIKeyBDVNKFRNGGDLKZ-UHFFFAOYSA-N
XLogP4.51
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]-piperidin-1-ylmethanone
CID 109166204
azepan-1-yl-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]methanone
CID 109162064
azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone
CID 109264943
N-butan-2-yl-2-(4-chloro-2,5-dimethoxyanilino)pyridine-4-carboxamide
CID 109165879
azepan-1-yl-[2-(2,6-dichloroanilino)-4-pyridinyl]methanone
CID 109176053
2-(4-chloro-2,5-dimethoxyanilino)-N-(2-methylphenyl)pyridine-4-carboxamide
CID 109176191
2-(4-chloro-2,5-dimethoxyanilino)-N-methyl-N-phenylpyridine-4-carboxamide
CID 109176377
[6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345235
2-(4-chloro-2,5-dimethoxyanilino)-N-pentylpyridine-4-carboxamide
CID 109175390
(4-ethylpiperazin-1-yl)-[2-(2-methoxy-5-methylanilino)-4-pyridinyl]methanone
CID 109168685
[4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 168859302
[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250016

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone (CID 109176055) is azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone is COc1cc(Nc2cc(C(=O)N3CCCCCC3)ccn2)c(OC)cc1Cl.
What is the InChIKey of azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone?
The InChIKey is BDVNKFRNGGDLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-26-17-13-16(18(27-2)12-15(17)21)23-19-11-14(7-8-22-19)20(25)24-9-5-3-4-6-10-24/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,22,23).
What are the key properties of azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone?
azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone has a molecular weight of 389.88 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone is sourced from PubChem (CID 109176055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).