ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate

C21H28N4O3 — CID 46359174

IUPACethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCCN(c3nc4ccccc4[nH]3)C2)CC1
InChIInChI=1S/C21H28N4O3/c1-2-28-20(27)15-9-12-24(13-10-15)19(26)16-6-5-11-25(14-16)21-22-17-7-3-4-8-18(17)23-21/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3,(H,22,23)
InChIKeyKBHOFMBSVOUICW-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.58
Rot. Bonds4

About ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 46359174) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID46359174
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nameethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCCN(c3nc4ccccc4[nH]3)C2)CC1
InChIInChI=1S/C21H28N4O3/c1-2-28-20(27)15-9-12-24(13-10-15)19(26)16-6-5-11-25(14-16)21-22-17-7-3-4-8-18(17)23-21/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3,(H,22,23)
InChIKeyKBHOFMBSVOUICW-UHFFFAOYSA-N
XLogP2.58
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-(1H-benzimidazol-2-yl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92716106
2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid
CID 82563127
ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 90609936
ethyl 1-[(3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 93058035
(3S)-1-(1H-benzimidazol-2-yl)-N-propylpiperidine-3-carboxamide
CID 92716066
[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 20882966
1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 120963990
(3S)-1-(1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 92876805
(3R)-1-(1H-benzimidazol-2-yl)-N-[(4-ethylphenyl)methyl]piperidine-3-carboxamide
CID 92876810
ethyl (3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidine-3-carboxylate
CID 40512693
ethyl 1-[(3R)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 95115378
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 55576245

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate (CID 46359174) is ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCCN(c3nc4ccccc4[nH]3)C2)CC1.
What is the InChIKey of ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is KBHOFMBSVOUICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-2-28-20(27)15-9-12-24(13-10-15)19(26)16-6-5-11-25(14-16)21-22-17-7-3-4-8-18(17)23-21/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3,(H,22,23).
What are the key properties of ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46359174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).