2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H21N3O2 — CID 120608241

IUPAC2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)C1Cc2ccccc2CN1C(=O)CCc1ccccc1N
InChIInChI=1S/C19H21N3O2/c20-16-8-4-3-5-13(16)9-10-18(23)22-12-15-7-2-1-6-14(15)11-17(22)19(21)24/h1-8,17H,9-12,20H2,(H2,21,24)
InChIKeyUTLBQYZTKJSMIV-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.64
Rot. Bonds4

About 2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 120608241) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID120608241
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)C1Cc2ccccc2CN1C(=O)CCc1ccccc1N
InChIInChI=1S/C19H21N3O2/c20-16-8-4-3-5-13(16)9-10-18(23)22-12-15-7-2-1-6-14(15)11-17(22)19(21)24/h1-8,17H,9-12,20H2,(H2,21,24)
InChIKeyUTLBQYZTKJSMIV-UHFFFAOYSA-N
XLogP1.64
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9363514
(3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9363442
2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689882
(3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167919689
2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46987068
(3S)-2-[4-(4-acetylphenoxy)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41075657
(3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94868095
(3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 61150165
2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438722
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride
CID 120609700

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 120608241) is 2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)C1Cc2ccccc2CN1C(=O)CCc1ccccc1N.
What is the InChIKey of 2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is UTLBQYZTKJSMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c20-16-8-4-3-5-13(16)9-10-18(23)22-12-15-7-2-1-6-14(15)11-17(22)19(21)24/h1-8,17H,9-12,20H2,(H2,21,24).
What are the key properties of 2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 120608241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).