[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone

C25H29N3O2 — CID 22181275

IUPAC[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N4CCCC4)ccc3n2CC2CC2)cc1
InChIInChI=1S/C25H29N3O2/c1-2-30-21-10-7-18(8-11-21)15-24-26-22-16-20(25(29)27-13-3-4-14-27)9-12-23(22)28(24)17-19-5-6-19/h7-12,16,19H,2-6,13-15,17H2,1H3
InChIKeyLAGLSJWXLIXNEF-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.67
Rot. Bonds7

About [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone

[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 22181275) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID22181275
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N4CCCC4)ccc3n2CC2CC2)cc1
InChIInChI=1S/C25H29N3O2/c1-2-30-21-10-7-18(8-11-21)15-24-26-22-16-20(25(29)27-13-3-4-14-27)9-12-23(22)28(24)17-19-5-6-19/h7-12,16,19H,2-6,13-15,17H2,1H3
InChIKeyLAGLSJWXLIXNEF-UHFFFAOYSA-N
XLogP4.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone (CID 22181275) is [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone is CCOc1ccc(Cc2nc3cc(C(=O)N4CCCC4)ccc3n2CC2CC2)cc1.
What is the InChIKey of [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is LAGLSJWXLIXNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-2-30-21-10-7-18(8-11-21)15-24-26-22-16-20(25(29)27-13-3-4-14-27)9-12-23(22)28(24)17-19-5-6-19/h7-12,16,19H,2-6,13-15,17H2,1H3.
What are the key properties of [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone?
[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 403.53 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 22181275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).