(3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

C20H24ClN3O2 — CID 44665934

IUPAC(3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCc1ccc(NC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2)c(C)c1.Cl
InChIInChI=1S/C20H23N3O2.ClH/c1-13-7-8-17(14(2)9-13)23-19(24)12-22-20(25)18-10-15-5-3-4-6-16(15)11-21-18;/h3-9,18,21H,10-12H2,1-2H3,(H,22,25)(H,23,24);1H/t18-;/m0./s1
InChIKeyZGRFPIINQQZDPU-FERBBOLQSA-N
MW373.88 g/mol
LogP2.49
Rot. Bonds4

About (3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

(3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (PubChem CID 44665934) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is (3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
PubChem CID44665934
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name(3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCc1ccc(NC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2)c(C)c1.Cl
InChIInChI=1S/C20H23N3O2.ClH/c1-13-7-8-17(14(2)9-13)23-19(24)12-22-20(25)18-10-15-5-3-4-6-16(15)11-21-18;/h3-9,18,21H,10-12H2,1-2H3,(H,22,25)(H,23,24);1H/t18-;/m0./s1
InChIKeyZGRFPIINQQZDPU-FERBBOLQSA-N
XLogP2.49
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-[[4-[(2,4-dimethylphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 26909822
N-[2-(ethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119271421
(3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44663666
N-(2,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-2-carboxamide
CID 4902936
N-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119270632
(3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896839
N-(2,4-dimethylphenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 112522893
N-(2-cyclopropylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119039078
(3R)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 131948570
N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4902781
N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 42948597
N-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61274907

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (CID 44665934) is (3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is Cc1ccc(NC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2)c(C)c1.Cl.
What is the InChIKey of (3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The InChIKey is ZGRFPIINQQZDPU-FERBBOLQSA-N. The full InChI is InChI=1S/C20H23N3O2.ClH/c1-13-7-8-17(14(2)9-13)23-19(24)12-22-20(25)18-10-15-5-3-4-6-16(15)11-21-18;/h3-9,18,21H,10-12H2,1-2H3,(H,22,25)(H,23,24);1H/t18-;/m0./s1.
What are the key properties of (3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
(3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride has a molecular weight of 373.88 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 44665934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).