N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

C18H20ClN3O3 — CID 119301696

IUPACN-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCc1ccc([N+](=O)[O-])cc1)C1Cc2ccccc2CN1
InChIInChI=1S/C18H19N3O3.ClH/c22-18(17-11-14-3-1-2-4-15(14)12-20-17)19-10-9-13-5-7-16(8-6-13)21(23)24;/h1-8,17,20H,9-12H2,(H,19,22);1H
InChIKeyWEISWPDKVCEKKS-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.39
Rot. Bonds5

About N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (PubChem CID 119301696) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
PubChem CID119301696
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC NameN-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCc1ccc([N+](=O)[O-])cc1)C1Cc2ccccc2CN1
InChIInChI=1S/C18H19N3O3.ClH/c22-18(17-11-14-3-1-2-4-15(14)12-20-17)19-10-9-13-5-7-16(8-6-13)21(23)24;/h1-8,17,20H,9-12H2,(H,19,22);1H
InChIKeyWEISWPDKVCEKKS-UHFFFAOYSA-N
XLogP2.39
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(2-pyridin-4-ylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61178668
(3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 164829714
(3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62665883
(3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106222105
N-(2-thiophen-2-ylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119270428
(3R)-N-(2-pyridin-3-ylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61178129
N-(2-cyclopropylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119039078
N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 42948597
(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 10392281
N-(3-amino-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43553630
(3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44663666
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (CID 119301696) is N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is Cl.O=C(NCCc1ccc([N+](=O)[O-])cc1)C1Cc2ccccc2CN1.
What is the InChIKey of N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The InChIKey is WEISWPDKVCEKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3.ClH/c22-18(17-11-14-3-1-2-4-15(14)12-20-17)19-10-9-13-5-7-16(8-6-13)21(23)24;/h1-8,17,20H,9-12H2,(H,19,22);1H.
What are the key properties of N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride has a molecular weight of 361.83 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 119301696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).