N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide

C18H17ClN2O2 — CID 110690401

IUPACN-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESO=C1NC(C(=O)NCCc2ccc(Cl)cc2)Cc2ccccc21
InChIInChI=1S/C18H17ClN2O2/c19-14-7-5-12(6-8-14)9-10-20-18(23)16-11-13-3-1-2-4-15(13)17(22)21-16/h1-8,16H,9-11H2,(H,20,23)(H,21,22)
InChIKeyLZMWZGQKUAIKDN-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.35
Rot. Bonds4

About N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide (PubChem CID 110690401) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
PubChem CID110690401
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESO=C1NC(C(=O)NCCc2ccc(Cl)cc2)Cc2ccccc21
InChIInChI=1S/C18H17ClN2O2/c19-14-7-5-12(6-8-14)9-10-20-18(23)16-11-13-3-1-2-4-15(13)17(22)21-16/h1-8,16H,9-11H2,(H,20,23)(H,21,22)
InChIKeyLZMWZGQKUAIKDN-UHFFFAOYSA-N
XLogP2.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-N-[2-(3-methoxyphenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 102260246
(3R)-N-[2-(furan-2-yl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 126426160
N-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690377
(3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 126430967
N-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide
CID 145437948
N-(2,4-dichlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690499
N-[2-(3-chlorophenyl)ethyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 76897371
(2S)-N-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 61148810
N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690446
(3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 125167141
N-[2-(4-chlorophenyl)ethyl]piperidine-2-carboxamide
CID 11521840
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide (CID 110690401) is N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide is O=C1NC(C(=O)NCCc2ccc(Cl)cc2)Cc2ccccc21.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The InChIKey is LZMWZGQKUAIKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c19-14-7-5-12(6-8-14)9-10-20-18(23)16-11-13-3-1-2-4-15(13)17(22)21-16/h1-8,16H,9-11H2,(H,20,23)(H,21,22).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide has a molecular weight of 328.80 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 110690401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).