2-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]-1-(4-methylphenyl)ethanone

C30H29N3O — CID 59530517

IUPAC2-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]-1-(4-methylphenyl)ethanone
SMILESCCN(CC)c1cc2nc(-c3cccc4ccccc34)[nH]c2cc1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C30H29N3O/c1-4-33(5-2)28-19-27-26(17-23(28)18-29(34)22-15-13-20(3)14-16-22)31-30(32-27)25-12-8-10-21-9-6-7-11-24(21)25/h6-17,19H,4-5,18H2,1-3H3,(H,31,32)
InChIKeyGJWNCIKIISBMIZ-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.96
Rot. Bonds7

About 2-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]-1-(4-methylphenyl)ethanone

2-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]-1-(4-methylphenyl)ethanone (PubChem CID 59530517) has the molecular formula C30H29N3O and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]-1-(4-methylphenyl)ethanone
PubChem CID59530517
Molecular FormulaC30H29N3O
Molecular Weight447.58 g/mol
Exact Mass447.23
IUPAC Name2-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]-1-(4-methylphenyl)ethanone
SMILESCCN(CC)c1cc2nc(-c3cccc4ccccc34)[nH]c2cc1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C30H29N3O/c1-4-33(5-2)28-19-27-26(17-23(28)18-29(34)22-15-13-20(3)14-16-22)31-30(32-27)25-12-8-10-21-9-6-7-11-24(21)25/h6-17,19H,4-5,18H2,1-3H3,(H,31,32)
InChIKeyGJWNCIKIISBMIZ-UHFFFAOYSA-N
XLogP6.96
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]-1-(4-methylphenyl)ethanone (CID 59530517) is 2-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]-1-(4-methylphenyl)ethanone is CCN(CC)c1cc2nc(-c3cccc4ccccc34)[nH]c2cc1CC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]-1-(4-methylphenyl)ethanone?
The InChIKey is GJWNCIKIISBMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O/c1-4-33(5-2)28-19-27-26(17-23(28)18-29(34)22-15-13-20(3)14-16-22)31-30(32-27)25-12-8-10-21-9-6-7-11-24(21)25/h6-17,19H,4-5,18H2,1-3H3,(H,31,32).
What are the key properties of 2-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]-1-(4-methylphenyl)ethanone?
2-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]-1-(4-methylphenyl)ethanone has a molecular weight of 447.58 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 59530517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).