N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H24N4O2 — CID 119549138

IUPACN-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESNc1ccc(CCNC(=O)CNC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H24N4O2/c21-18-7-5-15(6-8-18)9-11-22-19(25)13-23-20(26)24-12-10-16-3-1-2-4-17(16)14-24/h1-8H,9-14,21H2,(H,22,25)(H,23,26)
InChIKeyGMHHECPLFPBADX-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.70
Rot. Bonds5

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

N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 119549138) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID119549138
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC NameN-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESNc1ccc(CCNC(=O)CNC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H24N4O2/c21-18-7-5-15(6-8-18)9-11-22-19(25)13-23-20(26)24-12-10-16-3-1-2-4-17(16)14-24/h1-8H,9-14,21H2,(H,22,25)(H,23,26)
InChIKeyGMHHECPLFPBADX-UHFFFAOYSA-N
XLogP1.70
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108948070
N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119477887
N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60595547
N-[2-[[(2R)-2-(ethylamino)propyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 120651384
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-(2-phenylethyl)oxamide
CID 16891263
N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 12002499
N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86937485

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 119549138) is N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Nc1ccc(CCNC(=O)CNC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is GMHHECPLFPBADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c21-18-7-5-15(6-8-18)9-11-22-19(25)13-23-20(26)24-12-10-16-3-1-2-4-17(16)14-24/h1-8H,9-14,21H2,(H,22,25)(H,23,26).
What are the key properties of N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 119549138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).