N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H17ClN2O2 — CID 20716372

IUPACN-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1Cl
InChIInChI=1S/C18H17ClN2O2/c1-12(22)16-7-6-15(10-17(16)19)20-18(23)21-9-8-13-4-2-3-5-14(13)11-21/h2-7,10H,8-9,11H2,1H3,(H,20,23)
InChIKeyUXRHNZJUBPYRHR-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.13
Rot. Bonds2

About N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 20716372) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID20716372
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC NameN-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1Cl
InChIInChI=1S/C18H17ClN2O2/c1-12(22)16-7-6-15(10-17(16)19)20-18(23)21-9-8-13-4-2-3-5-14(13)11-21/h2-7,10H,8-9,11H2,1H3,(H,20,23)
InChIKeyUXRHNZJUBPYRHR-UHFFFAOYSA-N
XLogP4.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-(3,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108895492
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60600808
N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989160
N-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47039755
N-(5-chloro-2,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 23934669
(3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide
CID 166251013
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
N-(3-chloro-4-methylphenyl)-7-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxamide
CID 162376955
2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 64694531
N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 68752010
N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109047928

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 20716372) is N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1Cl.
What is the InChIKey of N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is UXRHNZJUBPYRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-12(22)16-7-6-15(10-17(16)19)20-18(23)21-9-8-13-4-2-3-5-14(13)11-21/h2-7,10H,8-9,11H2,1H3,(H,20,23).
What are the key properties of N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 328.80 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 20716372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).