1-(4-aminophenyl)-N-[2-(diethylamino)ethyl]isoquinoline-4-carboxamide

C22H26N4O — CID 54413039

IUPAC1-(4-aminophenyl)-N-[2-(diethylamino)ethyl]isoquinoline-4-carboxamide
SMILESCCN(CC)CCNC(=O)c1cnc(-c2ccc(N)cc2)c2ccccc12
InChIInChI=1S/C22H26N4O/c1-3-26(4-2)14-13-24-22(27)20-15-25-21(16-9-11-17(23)12-10-16)19-8-6-5-7-18(19)20/h5-12,15H,3-4,13-14,23H2,1-2H3,(H,24,27)
InChIKeyVVMFLUOMRHSUPV-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.56
Rot. Bonds7

About 1-(4-aminophenyl)-N-[2-(diethylamino)ethyl]isoquinoline-4-carboxamide

1-(4-aminophenyl)-N-[2-(diethylamino)ethyl]isoquinoline-4-carboxamide (PubChem CID 54413039) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-(4-aminophenyl)-N-[2-(diethylamino)ethyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-(4-aminophenyl)-N-[2-(diethylamino)ethyl]isoquinoline-4-carboxamide
PubChem CID54413039
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name1-(4-aminophenyl)-N-[2-(diethylamino)ethyl]isoquinoline-4-carboxamide
SMILESCCN(CC)CCNC(=O)c1cnc(-c2ccc(N)cc2)c2ccccc12
InChIInChI=1S/C22H26N4O/c1-3-26(4-2)14-13-24-22(27)20-15-25-21(16-9-11-17(23)12-10-16)19-8-6-5-7-18(19)20/h5-12,15H,3-4,13-14,23H2,1-2H3,(H,24,27)
InChIKeyVVMFLUOMRHSUPV-UHFFFAOYSA-N
XLogP3.56
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-diamino-N-[2-(diethylamino)ethyl]benzamide
CID 21398311
4-amino-N-[2-(diethylamino)ethyl]benzamide;copper;hydrochloride
CID 70426685
2-[2-(diethylamino)ethylcarbamoyl]benzoic acid
CID 17218370
N-[2-(diethylamino)ethyl]-2-hydroxybenzamide;hydrochloride
CID 21331721
6-[4-[(2-aminophenyl)carbamoyl]phenyl]-N-[2-(diethylamino)ethyl]-5-methylpyridine-3-carboxamide
CID 11525127
N-[2-(diethylamino)ethyl]-2-phenylquinoline-4-carboxamide
CID 2322323
2-(4-aminophenyl)-N-[2-(diethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 3864472
3-amino-N-[2-(diethylamino)ethyl]pyridine-2-carboxamide
CID 104740794
2-chloro-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
CID 13255244
1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770080
5-amino-N-[2-(diethylamino)ethyl]-1-methylpyrazole-4-carboxamide
CID 82546931
N-[2-(diethylamino)ethyl]-2-(2-methoxypyrimidin-5-yl)quinoline-4-carboxamide
CID 155555807

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-N-[2-(diethylamino)ethyl]isoquinoline-4-carboxamide?
The IUPAC name of 1-(4-aminophenyl)-N-[2-(diethylamino)ethyl]isoquinoline-4-carboxamide (CID 54413039) is 1-(4-aminophenyl)-N-[2-(diethylamino)ethyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 1-(4-aminophenyl)-N-[2-(diethylamino)ethyl]isoquinoline-4-carboxamide?
The canonical SMILES for 1-(4-aminophenyl)-N-[2-(diethylamino)ethyl]isoquinoline-4-carboxamide is CCN(CC)CCNC(=O)c1cnc(-c2ccc(N)cc2)c2ccccc12.
What is the InChIKey of 1-(4-aminophenyl)-N-[2-(diethylamino)ethyl]isoquinoline-4-carboxamide?
The InChIKey is VVMFLUOMRHSUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-3-26(4-2)14-13-24-22(27)20-15-25-21(16-9-11-17(23)12-10-16)19-8-6-5-7-18(19)20/h5-12,15H,3-4,13-14,23H2,1-2H3,(H,24,27).
What are the key properties of 1-(4-aminophenyl)-N-[2-(diethylamino)ethyl]isoquinoline-4-carboxamide?
1-(4-aminophenyl)-N-[2-(diethylamino)ethyl]isoquinoline-4-carboxamide has a molecular weight of 362.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-N-[2-(diethylamino)ethyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 54413039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).