(3S)-N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C18H20N2O — CID 104896435

IUPAC(3S)-N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCc1ccccc1N(C)C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C18H20N2O/c1-13-7-3-6-10-17(13)20(2)18(21)16-11-14-8-4-5-9-15(14)12-19-16/h3-10,16,19H,11-12H2,1-2H3/t16-/m0/s1
InChIKeyYQPDQQSKYJBHDY-INIZCTEOSA-N
MW280.37 g/mol
LogP2.67
Rot. Bonds2

About (3S)-N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896435) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is (3S)-N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896435
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name(3S)-N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCc1ccccc1N(C)C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C18H20N2O/c1-13-7-3-6-10-17(13)20(2)18(21)16-11-14-8-4-5-9-15(14)12-19-16/h3-10,16,19H,11-12H2,1-2H3/t16-/m0/s1
InChIKeyYQPDQQSKYJBHDY-INIZCTEOSA-N
XLogP2.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-hydroxyphenyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 107734305
(3R)-N-methyl-N-pyridin-4-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106934992
N-methyl-N-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119267102
N-benzyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24711803
(3-methylthiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 116549723
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
(3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896108
(3S)-N-methyl-N-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896545
(3R)-N',N'-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
CID 83021398
N-methyl-N-(2-methylphenyl)cyclopropanecarboxamide
CID 64593225
N-ethyl-N-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43265856
methyl 2-methyl-3-[methyl(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)amino]propanoate
CID 60963908

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896435) is (3S)-N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is Cc1ccccc1N(C)C(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is YQPDQQSKYJBHDY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13-7-3-6-10-17(13)20(2)18(21)16-11-14-8-4-5-9-15(14)12-19-16/h3-10,16,19H,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 280.37 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).