3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]propanamide

C24H30N4O — CID 51113520

IUPAC3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]propanamide
SMILESCC(C)C(CNC(=O)CCc1nc2ccccc2[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C24H30N4O/c1-17(2)22(28-14-13-18-7-3-4-8-19(18)16-28)15-25-24(29)12-11-23-26-20-9-5-6-10-21(20)27-23/h3-10,17,22H,11-16H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyPOFKZEILYRWJFY-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.69
Rot. Bonds7

About 3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]propanamide

3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]propanamide (PubChem CID 51113520) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]propanamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]propanamide
PubChem CID51113520
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]propanamide
SMILESCC(C)C(CNC(=O)CCc1nc2ccccc2[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C24H30N4O/c1-17(2)22(28-14-13-18-7-3-4-8-19(18)16-28)15-25-24(29)12-11-23-26-20-9-5-6-10-21(20)27-23/h3-10,17,22H,11-16H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyPOFKZEILYRWJFY-UHFFFAOYSA-N
XLogP3.69
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]propanamide?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]propanamide (CID 51113520) is 3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]propanamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]propanamide?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]propanamide is CC(C)C(CNC(=O)CCc1nc2ccccc2[nH]1)N1CCc2ccccc2C1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]propanamide?
The InChIKey is POFKZEILYRWJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c1-17(2)22(28-14-13-18-7-3-4-8-19(18)16-28)15-25-24(29)12-11-23-26-20-9-5-6-10-21(20)27-23/h3-10,17,22H,11-16H2,1-2H3,(H,25,29)(H,26,27).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]propanamide?
3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]propanamide has a molecular weight of 390.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]propanamide is sourced from PubChem (CID 51113520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).