3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide

C21H21ClN4O2 — CID 174615679

IUPAC3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide
SMILESO=C(CNCc1ccccc1Cl)NCCC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C21H21ClN4O2/c22-18-8-4-3-7-17(18)12-23-14-21(28)24-10-9-20(27)26-19-11-15-5-1-2-6-16(15)13-25-19/h1-8,11,13,23H,9-10,12,14H2,(H,24,28)(H,25,26,27)
InChIKeyDWMMXTYORZAMCK-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.12
Rot. Bonds8

About 3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide

3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide (PubChem CID 174615679) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide.

Molecular Properties

Compound Name3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide
PubChem CID174615679
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide
SMILESO=C(CNCc1ccccc1Cl)NCCC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C21H21ClN4O2/c22-18-8-4-3-7-17(18)12-23-14-21(28)24-10-9-20(27)26-19-11-15-5-1-2-6-16(15)13-25-19/h1-8,11,13,23H,9-10,12,14H2,(H,24,28)(H,25,26,27)
InChIKeyDWMMXTYORZAMCK-UHFFFAOYSA-N
XLogP3.12
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]ethyl N-(5-fluoro-4-methyl-2-pyridinyl)carbamate
CID 91218538
2-[(2-chlorophenyl)methylamino]-N-naphthalen-1-ylacetamide
CID 3974047
2-[(2-chlorophenyl)methylamino]-N-[3-(dimethylamino)propyl]acetamide
CID 108995200
3-[(2-chlorophenyl)methylamino]-N-(2,6-dichlorophenyl)propanamide
CID 109021615
N-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate
CID 143763595
2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate
CID 91002535
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 174600382
2-[(2-chlorophenyl)methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 43405213
2-[(2-chlorophenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 108997925
2-[(2-chlorophenyl)methylamino]-N-(3,5-dichlorophenyl)acetamide
CID 54832861
[(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
CID 91514236
3-[(2-chlorophenyl)methylamino]-N-(3,5-dimethylphenyl)propanamide
CID 109021533

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide?
The IUPAC name of 3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide (CID 174615679) is 3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide.
What is the SMILES notation for 3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide?
The canonical SMILES for 3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide is O=C(CNCc1ccccc1Cl)NCCC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of 3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide?
The InChIKey is DWMMXTYORZAMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-18-8-4-3-7-17(18)12-23-14-21(28)24-10-9-20(27)26-19-11-15-5-1-2-6-16(15)13-25-19/h1-8,11,13,23H,9-10,12,14H2,(H,24,28)(H,25,26,27).
What are the key properties of 3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide?
3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide has a molecular weight of 396.88 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide is sourced from PubChem (CID 174615679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).