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

C20H23N3O2 — CID 47039755

IUPACN-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCC(=O)Nc1ccc(NC(=O)N2CCc3ccccc3C2)cc1C
InChIInChI=1S/C20H23N3O2/c1-3-19(24)22-18-9-8-17(12-14(18)2)21-20(25)23-11-10-15-6-4-5-7-16(15)13-23/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyNGCHGAMKUZJPEM-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.93
Rot. Bonds3

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

N-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 47039755) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID47039755
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC NameN-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCC(=O)Nc1ccc(NC(=O)N2CCc3ccccc3C2)cc1C
InChIInChI=1S/C20H23N3O2/c1-3-19(24)22-18-9-8-17(12-14(18)2)21-20(25)23-11-10-15-6-4-5-7-16(15)13-23/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyNGCHGAMKUZJPEM-UHFFFAOYSA-N
XLogP3.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-methyl-4-(propanoylamino)phenyl]-4-phenylpiperazine-1-carboxamide
CID 51116419
N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989160
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-(3,4-dimethylphenyl)-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869733
N-(3,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108895492
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20716372
N-(4-amino-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 16794615
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydrazinyl-3-methylphenyl)methanone
CID 63211568
N-(2-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 6469538
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111098133

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 47039755) is N-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCC(=O)Nc1ccc(NC(=O)N2CCc3ccccc3C2)cc1C.
What is the InChIKey of N-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is NGCHGAMKUZJPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-3-19(24)22-18-9-8-17(12-14(18)2)21-20(25)23-11-10-15-6-4-5-7-16(15)13-23/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of N-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 47039755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).