1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol

C29H29N3O — CID 166379670

IUPAC1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol
SMILESCC(c1ccc(-n2cnc3ccccc32)cc1)N(C)CC(O)Cc1ccc2ccccc2c1
InChIInChI=1S/C29H29N3O/c1-21(23-13-15-26(16-14-23)32-20-30-28-9-5-6-10-29(28)32)31(2)19-27(33)18-22-11-12-24-7-3-4-8-25(24)17-22/h3-17,20-21,27,33H,18-19H2,1-2H3
InChIKeyBSMCIIKRTRUCRT-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.78
Rot. Bonds7

About 1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol

1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol (PubChem CID 166379670) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol.

Molecular Properties

Compound Name1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol
PubChem CID166379670
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol
SMILESCC(c1ccc(-n2cnc3ccccc32)cc1)N(C)CC(O)Cc1ccc2ccccc2c1
InChIInChI=1S/C29H29N3O/c1-21(23-13-15-26(16-14-23)32-20-30-28-9-5-6-10-29(28)32)31(2)19-27(33)18-22-11-12-24-7-3-4-8-25(24)17-22/h3-17,20-21,27,33H,18-19H2,1-2H3
InChIKeyBSMCIIKRTRUCRT-UHFFFAOYSA-N
XLogP5.78
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol?
The IUPAC name of 1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol (CID 166379670) is 1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol.
What is the SMILES notation for 1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol?
The canonical SMILES for 1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol is CC(c1ccc(-n2cnc3ccccc32)cc1)N(C)CC(O)Cc1ccc2ccccc2c1.
What is the InChIKey of 1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol?
The InChIKey is BSMCIIKRTRUCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O/c1-21(23-13-15-26(16-14-23)32-20-30-28-9-5-6-10-29(28)32)31(2)19-27(33)18-22-11-12-24-7-3-4-8-25(24)17-22/h3-17,20-21,27,33H,18-19H2,1-2H3.
What are the key properties of 1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol?
1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol has a molecular weight of 435.57 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol is sourced from PubChem (CID 166379670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).