2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide

C25H34N4O2 — CID 19834192

IUPAC2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide
SMILESCn1cnc(CC2CC(CC(N)=O)CC(CC3CCC(=O)N3Cc3ccccc3)C2)c1
InChIInChI=1S/C25H34N4O2/c1-28-16-22(27-17-28)12-19-9-20(11-21(10-19)14-24(26)30)13-23-7-8-25(31)29(23)15-18-5-3-2-4-6-18/h2-6,16-17,19-21,23H,7-15H2,1H3,(H2,26,30)
InChIKeyBVBJRLLWHRTHSH-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.45
Rot. Bonds8

About 2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide

2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide (PubChem CID 19834192) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide
PubChem CID19834192
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide
SMILESCn1cnc(CC2CC(CC(N)=O)CC(CC3CCC(=O)N3Cc3ccccc3)C2)c1
InChIInChI=1S/C25H34N4O2/c1-28-16-22(27-17-28)12-19-9-20(11-21(10-19)14-24(26)30)13-23-7-8-25(31)29(23)15-18-5-3-2-4-6-18/h2-6,16-17,19-21,23H,7-15H2,1H3,(H2,26,30)
InChIKeyBVBJRLLWHRTHSH-UHFFFAOYSA-N
XLogP3.45
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide?
The IUPAC name of 2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide (CID 19834192) is 2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide is Cn1cnc(CC2CC(CC(N)=O)CC(CC3CCC(=O)N3Cc3ccccc3)C2)c1.
What is the InChIKey of 2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide?
The InChIKey is BVBJRLLWHRTHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-28-16-22(27-17-28)12-19-9-20(11-21(10-19)14-24(26)30)13-23-7-8-25(31)29(23)15-18-5-3-2-4-6-18/h2-6,16-17,19-21,23H,7-15H2,1H3,(H2,26,30).
What are the key properties of 2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide?
2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide has a molecular weight of 422.57 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide is sourced from PubChem (CID 19834192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).