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

C20H34N4O3 — CID 24883331

IUPACethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C20H34N4O3/c1-2-27-20(26)23-13-7-15(8-14-23)22-11-9-16(10-12-22)24-18-6-4-3-5-17(18)21-19(24)25/h15-18H,2-14H2,1H3,(H,21,25)/t17-,18-/m0/s1
InChIKeySXVOJMDLKZHJBL-ROUUACIJSA-N
MW378.52 g/mol
LogP2.41
Rot. Bonds3

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

ethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 24883331) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is ethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID24883331
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Nameethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C20H34N4O3/c1-2-27-20(26)23-13-7-15(8-14-23)22-11-9-16(10-12-22)24-18-6-4-3-5-17(18)21-19(24)25/h15-18H,2-14H2,1H3,(H,21,25)/t17-,18-/m0/s1
InChIKeySXVOJMDLKZHJBL-ROUUACIJSA-N
XLogP2.41
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 24883206
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
(3aS,7aS)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24882938
3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 74344138
(3aS,7aS)-3-[1-[1-(3-methylbutanoyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24883164
(3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 59025410
propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate
CID 66757022
(3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24882985
(3aR,7aR)-3-[1-[1-(3-methoxythiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24883030
prop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 163881415
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 4-[4-(1-ethylpyrrolidin-2-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123951118

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3aS,7aS)-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-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate (CID 24883331) is ethyl 4-[4-[(3aS,7aS)-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-[4-[(3aS,7aS)-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-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is SXVOJMDLKZHJBL-ROUUACIJSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-2-27-20(26)23-13-7-15(8-14-23)22-11-9-16(10-12-22)24-18-6-4-3-5-17(18)21-19(24)25/h15-18H,2-14H2,1H3,(H,21,25)/t17-,18-/m0/s1.
What are the key properties of ethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24883331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).