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

C21H23N3O2 — CID 134061330

IUPACN-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCCN(CCNC(=O)c1cc2ccccc2c(=O)[nH]1)c1cccc(C)c1
InChIInChI=1S/C21H23N3O2/c1-3-24(17-9-6-7-15(2)13-17)12-11-22-21(26)19-14-16-8-4-5-10-18(16)20(25)23-19/h4-10,13-14H,3,11-12H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyYUEFHQGXBFARIP-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.09
Rot. Bonds6

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

N-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 134061330) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID134061330
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCCN(CCNC(=O)c1cc2ccccc2c(=O)[nH]1)c1cccc(C)c1
InChIInChI=1S/C21H23N3O2/c1-3-24(17-9-6-7-15(2)13-17)12-11-22-21(26)19-14-16-8-4-5-10-18(16)20(25)23-19/h4-10,13-14H,3,11-12H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyYUEFHQGXBFARIP-UHFFFAOYSA-N
XLogP3.09
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24675648
N-[2-(N-ethyl-3-methylanilino)ethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 46438107
N-[3-[2-(N-ethyl-3-methylanilino)ethylamino]-3-oxopropyl]benzamide
CID 51151803
N-[2-(N-ethyl-3-methylanilino)ethyl]furan-2-carboxamide
CID 51193709
N-[2-(N-ethyl-3-methylanilino)ethyl]-3,4,5-trimethoxybenzamide
CID 8909756
N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 37143352
N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51112446
3-amino-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide;dihydrochloride
CID 119831786
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-(3-hydroxypropyl)urea
CID 110892216
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103919131
N-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 78886341

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 134061330) is N-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide is CCN(CCNC(=O)c1cc2ccccc2c(=O)[nH]1)c1cccc(C)c1.
What is the InChIKey of N-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is YUEFHQGXBFARIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-3-24(17-9-6-7-15(2)13-17)12-11-22-21(26)19-14-16-8-4-5-10-18(16)20(25)23-19/h4-10,13-14H,3,11-12H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of N-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134061330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).