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

C18H21ClN2O — CID 44663666

IUPAC(3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCc1ccc(CNC(=O)[C@@H]2Cc3ccccc3CN2)cc1.Cl
InChIInChI=1S/C18H20N2O.ClH/c1-13-6-8-14(9-7-13)11-20-18(21)17-10-15-4-2-3-5-16(15)12-19-17;/h2-9,17,19H,10-12H2,1H3,(H,20,21);1H/t17-;/m0./s1
InChIKeyXJFNXNJTGVWJBX-LMOVPXPDSA-N
MW316.83 g/mol
LogP2.75
Rot. Bonds3

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

(3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (PubChem CID 44663666) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is (3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
PubChem CID44663666
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name(3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCc1ccc(CNC(=O)[C@@H]2Cc3ccccc3CN2)cc1.Cl
InChIInChI=1S/C18H20N2O.ClH/c1-13-6-8-14(9-7-13)11-20-18(21)17-10-15-4-2-3-5-16(15)12-19-17;/h2-9,17,19H,10-12H2,1H3,(H,20,21);1H/t17-;/m0./s1
InChIKeyXJFNXNJTGVWJBX-LMOVPXPDSA-N
XLogP2.75
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7598685
N-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24705541
methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate
CID 58622398
(3R)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28529670
N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 75469236
(3R)-N-[(2S,3S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124894714
N-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119270632
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994114
N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119318807
(3R)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106390750
(3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106390769
2-(4-methylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 116549786

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (CID 44663666) is (3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is Cc1ccc(CNC(=O)[C@@H]2Cc3ccccc3CN2)cc1.Cl.
What is the InChIKey of (3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The InChIKey is XJFNXNJTGVWJBX-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H20N2O.ClH/c1-13-6-8-14(9-7-13)11-20-18(21)17-10-15-4-2-3-5-16(15)12-19-17;/h2-9,17,19H,10-12H2,1H3,(H,20,21);1H/t17-;/m0./s1.
What are the key properties of (3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
(3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride has a molecular weight of 316.83 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 44663666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).