2-[3-[1-(5-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide

C27H34N4O2 — CID 59322995

IUPAC2-[3-[1-(5-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide
SMILESCCc1cccc2c1CCCC2N1CCC(n2c(=O)n(CC(=O)NC)c3ccccc32)CC1
InChIInChI=1S/C27H34N4O2/c1-3-19-8-6-10-22-21(19)9-7-13-23(22)29-16-14-20(15-17-29)31-25-12-5-4-11-24(25)30(27(31)33)18-26(32)28-2/h4-6,8,10-12,20,23H,3,7,9,13-18H2,1-2H3,(H,28,32)
InChIKeyMJDTWZOBSFQLFC-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.83
Rot. Bonds5

About 2-[3-[1-(5-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide

2-[3-[1-(5-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide (PubChem CID 59322995) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[3-[1-(5-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[1-(5-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide
PubChem CID59322995
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-[3-[1-(5-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide
SMILESCCc1cccc2c1CCCC2N1CCC(n2c(=O)n(CC(=O)NC)c3ccccc32)CC1
InChIInChI=1S/C27H34N4O2/c1-3-19-8-6-10-22-21(19)9-7-13-23(22)29-16-14-20(15-17-29)31-25-12-5-4-11-24(25)30(27(31)33)18-26(32)28-2/h4-6,8,10-12,20,23H,3,7,9,13-18H2,1-2H3,(H,28,32)
InChIKeyMJDTWZOBSFQLFC-UHFFFAOYSA-N
XLogP3.83
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(5-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-[1-(5-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide (CID 59322995) is 2-[3-[1-(5-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[1-(5-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-[1-(5-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide is CCc1cccc2c1CCCC2N1CCC(n2c(=O)n(CC(=O)NC)c3ccccc32)CC1.
What is the InChIKey of 2-[3-[1-(5-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide?
The InChIKey is MJDTWZOBSFQLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-3-19-8-6-10-22-21(19)9-7-13-23(22)29-16-14-20(15-17-29)31-25-12-5-4-11-24(25)30(27(31)33)18-26(32)28-2/h4-6,8,10-12,20,23H,3,7,9,13-18H2,1-2H3,(H,28,32).
What are the key properties of 2-[3-[1-(5-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide?
2-[3-[1-(5-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide has a molecular weight of 446.60 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(5-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 59322995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).