2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide

C32H31N3O2 — CID 1316796

IUPAC2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide
SMILESO=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C32H31N3O2/c36-31(27-16-14-25(15-17-27)22-35-21-19-26-10-4-5-11-28(26)23-35)34-30-13-7-6-12-29(30)32(37)33-20-18-24-8-2-1-3-9-24/h1-17H,18-23H2,(H,33,37)(H,34,36)
InChIKeyOITNWDGYPAMJCT-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.47
Rot. Bonds8

About 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide

2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide (PubChem CID 1316796) has the molecular formula C32H31N3O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide
PubChem CID1316796
Molecular FormulaC32H31N3O2
Molecular Weight489.62 g/mol
Exact Mass489.24
IUPAC Name2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide
SMILESO=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C32H31N3O2/c36-31(27-16-14-25(15-17-27)22-35-21-19-26-10-4-5-11-28(26)23-35)34-30-13-7-6-12-29(30)32(37)33-20-18-24-8-2-1-3-9-24/h1-17H,18-23H2,(H,33,37)(H,34,36)
InChIKeyOITNWDGYPAMJCT-UHFFFAOYSA-N
XLogP5.47
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide
CID 43923542
N-(2-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1208461
ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride
CID 163325539
N-(2,3-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1202921
N-(2-phenylethyl)-2-[[4-(piperidin-1-ylsulfonylmethyl)benzoyl]amino]benzamide
CID 46763665
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 2273251
methyl 4-[[2-(2-phenylethylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178238
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-phenylbutan-2-yl)benzamide
CID 17200373
2-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 2193182
3-benzamido-4-methyl-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 46410067
N-[2-(2-phenylethylcarbamoyl)phenyl]furan-3-carboxamide
CID 18102051
[2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid
CID 155166285

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide (CID 1316796) is 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide is O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide?
The InChIKey is OITNWDGYPAMJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O2/c36-31(27-16-14-25(15-17-27)22-35-21-19-26-10-4-5-11-28(26)23-35)34-30-13-7-6-12-29(30)32(37)33-20-18-24-8-2-1-3-9-24/h1-17H,18-23H2,(H,33,37)(H,34,36).
What are the key properties of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide?
2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide has a molecular weight of 489.62 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 1316796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).