ethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate

C21H36N4O3 — CID 66757233

IUPACethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C)(N2CCC(N3C(=O)NC4CCCCC43)CC2)CC1
InChIInChI=1S/C21H36N4O3/c1-3-28-20(27)23-14-10-21(2,11-15-23)24-12-8-16(9-13-24)25-18-7-5-4-6-17(18)22-19(25)26/h16-18H,3-15H2,1-2H3,(H,22,26)
InChIKeyIVJDEIANCSDDAO-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.80
Rot. Bonds3

About ethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 66757233) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is ethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
PubChem CID66757233
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Nameethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C)(N2CCC(N3C(=O)NC4CCCCC43)CC2)CC1
InChIInChI=1S/C21H36N4O3/c1-3-28-20(27)23-14-10-21(2,11-15-23)24-12-8-16(9-13-24)25-18-7-5-4-6-17(18)22-19(25)26/h16-18H,3-15H2,1-2H3,(H,22,26)
InChIKeyIVJDEIANCSDDAO-UHFFFAOYSA-N
XLogP2.80
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate (CID 66757233) is ethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(C)(N2CCC(N3C(=O)NC4CCCCC43)CC2)CC1.
What is the InChIKey of ethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is IVJDEIANCSDDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-3-28-20(27)23-14-10-21(2,11-15-23)24-12-8-16(9-13-24)25-18-7-5-4-6-17(18)22-19(25)26/h16-18H,3-15H2,1-2H3,(H,22,26).
What are the key properties of ethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66757233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).