ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate

C20H29N3O2 — CID 134084299

IUPACethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
SMILESCCCCn1c(CN2CCC(C(=O)OCC)CC2)nc2ccccc21
InChIInChI=1S/C20H29N3O2/c1-3-5-12-23-18-9-7-6-8-17(18)21-19(23)15-22-13-10-16(11-14-22)20(24)25-4-2/h6-9,16H,3-5,10-15H2,1-2H3
InChIKeyCFWGIVDFLADRPY-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.61
Rot. Bonds7

About ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate (PubChem CID 134084299) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
PubChem CID134084299
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Nameethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
SMILESCCCCn1c(CN2CCC(C(=O)OCC)CC2)nc2ccccc21
InChIInChI=1S/C20H29N3O2/c1-3-5-12-23-18-9-7-6-8-17(18)21-19(23)15-22-13-10-16(11-14-22)20(24)25-4-2/h6-9,16H,3-5,10-15H2,1-2H3
InChIKeyCFWGIVDFLADRPY-UHFFFAOYSA-N
XLogP3.61
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(1-benzylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084341
[2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid
CID 21026311
2-[(4-methylpiperidin-1-yl)methyl]-1-propylbenzimidazole
CID 6491176
ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate
CID 134084281
ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084253
1-[(1-propylbenzimidazol-2-yl)methyl]pyrrolidin-3-amine
CID 79753236
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027
N-butyl-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-propylpiperidine-4-carboxamide
CID 124823623
N-butyl-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 124818216
N-[2-(1-butylbenzimidazol-2-yl)ethyl]cyclopropanecarboxamide
CID 16975142
1-[(1-ethylbenzimidazol-2-yl)methyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 124515974
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole
CID 2985021

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate (CID 134084299) is ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate is CCCCn1c(CN2CCC(C(=O)OCC)CC2)nc2ccccc21.
What is the InChIKey of ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate?
The InChIKey is CFWGIVDFLADRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-3-5-12-23-18-9-7-6-8-17(18)21-19(23)15-22-13-10-16(11-14-22)20(24)25-4-2/h6-9,16H,3-5,10-15H2,1-2H3.
What are the key properties of ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 134084299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).