N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide

C27H29N3O2 — CID 43061025

IUPACN-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide
SMILESCC(CNC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C27H29N3O2/c1-20(30-16-15-22-9-5-6-10-25(22)19-30)17-28-26(31)18-29-27(32)24-13-11-23(12-14-24)21-7-3-2-4-8-21/h2-14,20H,15-19H2,1H3,(H,28,31)(H,29,32)
InChIKeyAPVUESUIRXZBBV-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.65
Rot. Bonds7

About N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide

N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide (PubChem CID 43061025) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide
PubChem CID43061025
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC NameN-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide
SMILESCC(CNC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C27H29N3O2/c1-20(30-16-15-22-9-5-6-10-25(22)19-30)17-28-26(31)18-29-27(32)24-13-11-23(12-14-24)21-7-3-2-4-8-21/h2-14,20H,15-19H2,1H3,(H,28,31)(H,29,32)
InChIKeyAPVUESUIRXZBBV-UHFFFAOYSA-N
XLogP3.65
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzamide
CID 32923012
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2-methoxyethylamino)acetamide
CID 119868155
3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide
CID 42958239
4-phenyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]benzamide
CID 93157618
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
4-phenyl-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
CID 93157619
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide
CID 94054122
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 51727801
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111464478
N-[3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]amino]-3-oxopropyl]-3-methylbutanamide
CID 96508429
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(4-methoxyphenoxy)acetamide
CID 32923763

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide?
The IUPAC name of N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide (CID 43061025) is N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide.
What is the SMILES notation for N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide?
The canonical SMILES for N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide is CC(CNC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide?
The InChIKey is APVUESUIRXZBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-20(30-16-15-22-9-5-6-10-25(22)19-30)17-28-26(31)18-29-27(32)24-13-11-23(12-14-24)21-7-3-2-4-8-21/h2-14,20H,15-19H2,1H3,(H,28,31)(H,29,32).
What are the key properties of N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide?
N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide has a molecular weight of 427.55 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide is sourced from PubChem (CID 43061025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).