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

C16H24N2O3 — CID 104896691

IUPAC(3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCOC(CNC(=O)[C@@H]1Cc2ccccc2CN1)OCC
InChIInChI=1S/C16H24N2O3/c1-3-20-15(21-4-2)11-18-16(19)14-9-12-7-5-6-8-13(12)10-17-14/h5-8,14-15,17H,3-4,9-11H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyPGUDXQRVSYTDSC-AWEZNQCLSA-N
MW292.38 g/mol
LogP1.22
Rot. Bonds7

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

(3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896691) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896691
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCOC(CNC(=O)[C@@H]1Cc2ccccc2CN1)OCC
InChIInChI=1S/C16H24N2O3/c1-3-20-15(21-4-2)11-18-16(19)14-9-12-7-5-6-8-13(12)10-17-14/h5-8,14-15,17H,3-4,9-11H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyPGUDXQRVSYTDSC-AWEZNQCLSA-N
XLogP1.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61274907
(3R)-N-(2-ethylbutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104874033
(3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 113492215
(3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 113466541
3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid
CID 65224076
ethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate
CID 167827154
N-(2-cyclopropyl-2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63297112
4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 82014376
(3R)-N-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124610090
(3R)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 125150413
ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
CID 104896592
N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106047759

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896691) is (3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCOC(CNC(=O)[C@@H]1Cc2ccccc2CN1)OCC.
What is the InChIKey of (3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is PGUDXQRVSYTDSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-20-15(21-4-2)11-18-16(19)14-9-12-7-5-6-8-13(12)10-17-14/h5-8,14-15,17H,3-4,9-11H2,1-2H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 292.38 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).