2-[4-(1-benzylpyrrolidin-3-yl)oxyphenyl]-3H-benzimidazole-5-carboxamide

C25H24N4O2 — CID 11704293

IUPAC2-[4-(1-benzylpyrrolidin-3-yl)oxyphenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(OC4CCN(Cc5ccccc5)C4)cc3)[nH]c2c1
InChIInChI=1S/C25H24N4O2/c26-24(30)19-8-11-22-23(14-19)28-25(27-22)18-6-9-20(10-7-18)31-21-12-13-29(16-21)15-17-4-2-1-3-5-17/h1-11,14,21H,12-13,15-16H2,(H2,26,30)(H,27,28)
InChIKeyBOTRTLWNSISBAE-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.98
Rot. Bonds6

About 2-[4-(1-benzylpyrrolidin-3-yl)oxyphenyl]-3H-benzimidazole-5-carboxamide

2-[4-(1-benzylpyrrolidin-3-yl)oxyphenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11704293) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[4-(1-benzylpyrrolidin-3-yl)oxyphenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(1-benzylpyrrolidin-3-yl)oxyphenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11704293
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name2-[4-(1-benzylpyrrolidin-3-yl)oxyphenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(OC4CCN(Cc5ccccc5)C4)cc3)[nH]c2c1
InChIInChI=1S/C25H24N4O2/c26-24(30)19-8-11-22-23(14-19)28-25(27-22)18-6-9-20(10-7-18)31-21-12-13-29(16-21)15-17-4-2-1-3-5-17/h1-11,14,21H,12-13,15-16H2,(H2,26,30)(H,27,28)
InChIKeyBOTRTLWNSISBAE-UHFFFAOYSA-N
XLogP3.98
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Mchb-1
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2-(5-{4-[amino(Imino)methyl]phenyl}-2-Furyl)-1h-Benzimidazole-5-Carboximidamide
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzylpyrrolidin-3-yl)oxyphenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(1-benzylpyrrolidin-3-yl)oxyphenyl]-3H-benzimidazole-5-carboxamide (CID 11704293) is 2-[4-(1-benzylpyrrolidin-3-yl)oxyphenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(1-benzylpyrrolidin-3-yl)oxyphenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(1-benzylpyrrolidin-3-yl)oxyphenyl]-3H-benzimidazole-5-carboxamide is NC(=O)c1ccc2nc(-c3ccc(OC4CCN(Cc5ccccc5)C4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(1-benzylpyrrolidin-3-yl)oxyphenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is BOTRTLWNSISBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c26-24(30)19-8-11-22-23(14-19)28-25(27-22)18-6-9-20(10-7-18)31-21-12-13-29(16-21)15-17-4-2-1-3-5-17/h1-11,14,21H,12-13,15-16H2,(H2,26,30)(H,27,28).
What are the key properties of 2-[4-(1-benzylpyrrolidin-3-yl)oxyphenyl]-3H-benzimidazole-5-carboxamide?
2-[4-(1-benzylpyrrolidin-3-yl)oxyphenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzylpyrrolidin-3-yl)oxyphenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11704293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).