(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C21H27N3O — CID 58715019

IUPAC(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C21H27N3O/c1-23(2)12-13-24(16-17-8-4-3-5-9-17)21(25)20-14-18-10-6-7-11-19(18)15-22-20/h3-11,20,22H,12-16H2,1-2H3/t20-/m0/s1
InChIKeyDEXKYVFGZRSJCH-FQEVSTJZSA-N
MW337.47 g/mol
LogP2.29
Rot. Bonds6

About (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 58715019) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID58715019
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C21H27N3O/c1-23(2)12-13-24(16-17-8-4-3-5-9-17)21(25)20-14-18-10-6-7-11-19(18)15-22-20/h3-11,20,22H,12-16H2,1-2H3/t20-/m0/s1
InChIKeyDEXKYVFGZRSJCH-FQEVSTJZSA-N
XLogP2.29
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24711803
N-benzyl-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
CID 60666282
N-benzyl-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041165
N-(2-ethoxyethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63691628
2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid
CID 103869274
(3R)-N,N-bis(2-amino-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62921915
N-benzyl-N-[2-(dimethylamino)ethyl]cyclobutanecarboxamide
CID 78811308
(3S)-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40555754
(3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896108
(3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896287
N-(cyclopropylmethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43588804
(3R)-N-ethyl-N-(furan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61164515

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 58715019) is (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CN(C)CCN(Cc1ccccc1)C(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is DEXKYVFGZRSJCH-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27N3O/c1-23(2)12-13-24(16-17-8-4-3-5-9-17)21(25)20-14-18-10-6-7-11-19(18)15-22-20/h3-11,20,22H,12-16H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 337.47 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 58715019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).