azepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone

C19H22BrN3O — CID 109176020

IUPACazepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone
SMILESCc1ccc(Nc2cc(C(=O)N3CCCCCC3)ccn2)cc1Br
InChIInChI=1S/C19H22BrN3O/c1-14-6-7-16(13-17(14)20)22-18-12-15(8-9-21-18)19(24)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,21,22)
InChIKeyFCYLWHFIYBTBQU-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.91
Rot. Bonds3

About azepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone

azepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone (PubChem CID 109176020) has the molecular formula C19H22BrN3O and a molecular weight of 388.31 g/mol. Its IUPAC name is azepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone
PubChem CID109176020
Molecular FormulaC19H22BrN3O
Molecular Weight388.31 g/mol
Exact Mass387.09
IUPAC Nameazepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone
SMILESCc1ccc(Nc2cc(C(=O)N3CCCCCC3)ccn2)cc1Br
InChIInChI=1S/C19H22BrN3O/c1-14-6-7-16(13-17(14)20)22-18-12-15(8-9-21-18)19(24)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,21,22)
InChIKeyFCYLWHFIYBTBQU-UHFFFAOYSA-N
XLogP4.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-bromo-3-methylanilino)-4-pyridinyl]-piperidin-1-ylmethanone
CID 109166192
[2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249324
piperidin-1-yl-[2-(4-pyrrolidin-1-ylanilino)-4-pyridinyl]methanone
CID 109166180
(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
[2-(3,4-dimethylanilino)-4-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109173972
[2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109168528
azepan-1-yl-[2-(2,6-dichloroanilino)-4-pyridinyl]methanone
CID 109176053
[2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109172358
2-(3-bromo-4-methylanilino)-N-(furan-2-ylmethyl)pyridine-4-carboxamide
CID 109169271
2-[(3-bromo-4-methylbenzoyl)amino]pyridine-4-carboxylic acid
CID 81470848
4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192965
1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 79466924

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone (CID 109176020) is azepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone is Cc1ccc(Nc2cc(C(=O)N3CCCCCC3)ccn2)cc1Br.
What is the InChIKey of azepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone?
The InChIKey is FCYLWHFIYBTBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O/c1-14-6-7-16(13-17(14)20)22-18-12-15(8-9-21-18)19(24)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,21,22).
What are the key properties of azepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone?
azepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone has a molecular weight of 388.31 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone is sourced from PubChem (CID 109176020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).