N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H25N3O — CID 108989160

IUPACN-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H25N3O/c1-3-22(4-2)19-11-9-18(10-12-19)21-20(24)23-14-13-16-7-5-6-8-17(16)15-23/h5-12H,3-4,13-15H2,1-2H3,(H,21,24)
InChIKeyVYAJWCKDRYNOAK-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.12
Rot. Bonds4

About N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 108989160) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID108989160
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC NameN-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H25N3O/c1-3-22(4-2)19-11-9-18(10-12-19)21-20(24)23-14-13-16-7-5-6-8-17(16)15-23/h5-12H,3-4,13-15H2,1-2H3,(H,21,24)
InChIKeyVYAJWCKDRYNOAK-UHFFFAOYSA-N
XLogP4.12
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 68752010
N-(3,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108895492
N-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47039755
N-[4-[(2-phenylmethoxyacetyl)amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 68753684
N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20716372
N-(2-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 6469538
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone
CID 55869772
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
N-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 124734875
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 2594222

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 108989160) is N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCN(CC)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VYAJWCKDRYNOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-3-22(4-2)19-11-9-18(10-12-19)21-20(24)23-14-13-16-7-5-6-8-17(16)15-23/h5-12H,3-4,13-15H2,1-2H3,(H,21,24).
What are the key properties of N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 108989160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).