1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

C41H50N4O6 — CID 18333354

IUPAC1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESCCOCCn1c(C(=O)C2CCN(CCC3(c4ccc5c(c4)OCO5)CCN(C(=O)Cc4cccc(OC(C)C)c4)C3)CC2)nc2ccccc21
InChIInChI=1S/C41H50N4O6/c1-4-48-23-22-45-35-11-6-5-10-34(35)42-40(45)39(47)31-14-18-43(19-15-31)20-16-41(32-12-13-36-37(26-32)50-28-49-36)17-21-44(27-41)38(46)25-30-8-7-9-33(24-30)51-29(2)3/h5-13,24,26,29,31H,4,14-23,25,27-28H2,1-3H3
InChIKeyUOVXBRRDOVXWMB-UHFFFAOYSA-N
MW694.87 g/mol
LogP6.29
Rot. Bonds14

About 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 18333354) has the molecular formula C41H50N4O6 and a molecular weight of 694.87 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
PubChem CID18333354
Molecular FormulaC41H50N4O6
Molecular Weight694.87 g/mol
Exact Mass694.37
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESCCOCCn1c(C(=O)C2CCN(CCC3(c4ccc5c(c4)OCO5)CCN(C(=O)Cc4cccc(OC(C)C)c4)C3)CC2)nc2ccccc21
InChIInChI=1S/C41H50N4O6/c1-4-48-23-22-45-35-11-6-5-10-34(35)42-40(45)39(47)31-14-18-43(19-15-31)20-16-41(32-12-13-36-37(26-32)50-28-49-36)17-21-44(27-41)38(46)25-30-8-7-9-33(24-30)51-29(2)3/h5-13,24,26,29,31H,4,14-23,25,27-28H2,1-3H3
InChIKeyUOVXBRRDOVXWMB-UHFFFAOYSA-N
XLogP6.29
TPSA95.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 18333354) is 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is CCOCCn1c(C(=O)C2CCN(CCC3(c4ccc5c(c4)OCO5)CCN(C(=O)Cc4cccc(OC(C)C)c4)C3)CC2)nc2ccccc21.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The InChIKey is UOVXBRRDOVXWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N4O6/c1-4-48-23-22-45-35-11-6-5-10-34(35)42-40(45)39(47)31-14-18-43(19-15-31)20-16-41(32-12-13-36-37(26-32)50-28-49-36)17-21-44(27-41)38(46)25-30-8-7-9-33(24-30)51-29(2)3/h5-13,24,26,29,31H,4,14-23,25,27-28H2,1-3H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 694.87 g/mol, XLogP of 6.29, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 18333354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).