2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide

C21H21ClN4O — CID 145002112

IUPAC2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide
SMILESCC/N=C/CCNC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/C21H21ClN4O/c1-2-23-7-3-8-25-21(27)16-6-9-24-19(13-16)11-15-4-5-20-17(10-15)12-18(22)14-26-20/h4-7,9-10,12-14H,2-3,8,11H2,1H3,(H,25,27)/b23-7+
InChIKeyRFFFRUHFZRQMBR-HCGXMYGOSA-N
MW380.88 g/mol
LogP4.08
Rot. Bonds7

About 2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide

2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide (PubChem CID 145002112) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide
PubChem CID145002112
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide
SMILESCC/N=C/CCNC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/C21H21ClN4O/c1-2-23-7-3-8-25-21(27)16-6-9-24-19(13-16)11-15-4-5-20-17(10-15)12-18(22)14-26-20/h4-7,9-10,12-14H,2-3,8,11H2,1H3,(H,25,27)/b23-7+
InChIKeyRFFFRUHFZRQMBR-HCGXMYGOSA-N
XLogP4.08
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloroimidazo[1,2-a]pyrimidin-3-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665343
2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methyl]pyridine-4-carboxamide
CID 154505213
N-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665434
N-[(3-aminoimidazo[1,5-c]pyrimidin-7-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665307
N-[(3-amino-1-methylimidazo[1,5-a]pyridin-7-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665326
N-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;5-(aminomethyl)-3-chloro-6-methylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride
CID 159580689
2-[(3-chloroquinolin-6-yl)methyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 118665244
N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane
CID 177191376
2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 126501547
2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(6-fluoro-1H-indol-5-yl)methanamine
CID 160878239
5-[[1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]ethenylamino]methyl]-4-methylpyridin-2-amine
CID 118669075
N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[(3-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118213222

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide?
The IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide (CID 145002112) is 2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide?
The canonical SMILES for 2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide is CC/N=C/CCNC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.
What is the InChIKey of 2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide?
The InChIKey is RFFFRUHFZRQMBR-HCGXMYGOSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-2-23-7-3-8-25-21(27)16-6-9-24-19(13-16)11-15-4-5-20-17(10-15)12-18(22)14-26-20/h4-7,9-10,12-14H,2-3,8,11H2,1H3,(H,25,27)/b23-7+.
What are the key properties of 2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide?
2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide is sourced from PubChem (CID 145002112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).