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

C42H54N4O6 — CID 18333281

IUPAC1-[3-(3,4-dimethoxyphenyl)-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(c4ccc(OC)c(OC)c4)CCN(C(=O)Cc4cccc(OC(C)C)c4)C3)CC2)nc2ccccc21
InChIInChI=1S/C42H54N4O6/c1-6-51-25-24-46-36-13-8-7-12-35(36)43-41(46)40(48)32-16-20-44(21-17-32)22-18-42(33-14-15-37(49-4)38(28-33)50-5)19-23-45(29-42)39(47)27-31-10-9-11-34(26-31)52-30(2)3/h7-15,26,28,30,32H,6,16-25,27,29H2,1-5H3
InChIKeyCSGZOEBSOLZTIZ-UHFFFAOYSA-N
MW710.92 g/mol
LogP6.57
Rot. Bonds16

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

1-[3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 18333281) has the molecular formula C42H54N4O6 and a molecular weight of 710.92 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
PubChem CID18333281
Molecular FormulaC42H54N4O6
Molecular Weight710.92 g/mol
Exact Mass710.40
IUPAC Name1-[3-(3,4-dimethoxyphenyl)-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(c4ccc(OC)c(OC)c4)CCN(C(=O)Cc4cccc(OC(C)C)c4)C3)CC2)nc2ccccc21
InChIInChI=1S/C42H54N4O6/c1-6-51-25-24-46-36-13-8-7-12-35(36)43-41(46)40(48)32-16-20-44(21-17-32)22-18-42(33-14-15-37(49-4)38(28-33)50-5)19-23-45(29-42)39(47)27-31-10-9-11-34(26-31)52-30(2)3/h7-15,26,28,30,32H,6,16-25,27,29H2,1-5H3
InChIKeyCSGZOEBSOLZTIZ-UHFFFAOYSA-N
XLogP6.57
TPSA95.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 56.57
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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 18333281) is 1-[3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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(c4ccc(OC)c(OC)c4)CCN(C(=O)Cc4cccc(OC(C)C)c4)C3)CC2)nc2ccccc21.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)-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 CSGZOEBSOLZTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N4O6/c1-6-51-25-24-46-36-13-8-7-12-35(36)43-41(46)40(48)32-16-20-44(21-17-32)22-18-42(33-14-15-37(49-4)38(28-33)50-5)19-23-45(29-42)39(47)27-31-10-9-11-34(26-31)52-30(2)3/h7-15,26,28,30,32H,6,16-25,27,29H2,1-5H3.
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
1-[3-(3,4-dimethoxyphenyl)-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 710.92 g/mol, XLogP of 6.57, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)-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 18333281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).