N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide

C19H19N3O2 — CID 24675648

IUPACN-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCN(CCNC(=O)c1cc2ccccc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C19H19N3O2/c1-22(15-8-3-2-4-9-15)12-11-20-19(24)17-13-14-7-5-6-10-16(14)18(23)21-17/h2-10,13H,11-12H2,1H3,(H,20,24)(H,21,23)
InChIKeyBMPMOHTZCOJGEL-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.39
Rot. Bonds5

About N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 24675648) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID24675648
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC NameN-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCN(CCNC(=O)c1cc2ccccc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C19H19N3O2/c1-22(15-8-3-2-4-9-15)12-11-20-19(24)17-13-14-7-5-6-10-16(14)18(23)21-17/h2-10,13H,11-12H2,1H3,(H,20,24)(H,21,23)
InChIKeyBMPMOHTZCOJGEL-UHFFFAOYSA-N
XLogP2.39
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 134061330
N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103919131
N,N-dimethyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47120487
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080
N-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 95783209
1-N,4-N-bis[2-(N-methylanilino)ethyl]benzene-1,4-dicarboxamide
CID 35617422
N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 86982130
N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 37143352
N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 119619169
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94480374
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94480375

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 24675648) is N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide is CN(CCNC(=O)c1cc2ccccc2c(=O)[nH]1)c1ccccc1.
What is the InChIKey of N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is BMPMOHTZCOJGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-22(15-8-3-2-4-9-15)12-11-20-19(24)17-13-14-7-5-6-10-16(14)18(23)21-17/h2-10,13H,11-12H2,1H3,(H,20,24)(H,21,23).
What are the key properties of N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 24675648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).