ethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate

C22H29N5O3 — CID 45209348

IUPACethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(C(=O)c3ccccc3-c3ncc[nH]3)C2)CC1
InChIInChI=1S/C22H29N5O3/c1-2-30-22(29)26-14-12-25(13-15-26)17-6-5-11-27(16-17)21(28)19-8-4-3-7-18(19)20-23-9-10-24-20/h3-4,7-10,17H,2,5-6,11-16H2,1H3,(H,23,24)
InChIKeyIKPXDQCHQAMRHP-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.46
Rot. Bonds4

About ethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 45209348) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is ethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID45209348
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Nameethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(C(=O)c3ccccc3-c3ncc[nH]3)C2)CC1
InChIInChI=1S/C22H29N5O3/c1-2-30-22(29)26-14-12-25(13-15-26)17-6-5-11-27(16-17)21(28)19-8-4-3-7-18(19)20-23-9-10-24-20/h3-4,7-10,17H,2,5-6,11-16H2,1H3,(H,23,24)
InChIKeyIKPXDQCHQAMRHP-UHFFFAOYSA-N
XLogP2.46
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1H-imidazol-2-yl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 133138018
[2-(1H-imidazol-2-yl)phenyl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 95542984
[2-(1H-imidazol-2-yl)phenyl]-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 56867799
ethyl 4-[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45170473
(2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid
CID 95206001
[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 155919413
ethyl 4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45206671
ethyl 4-[(3R)-1-(thiophene-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 42286032
[2-(1H-imidazol-2-yl)phenyl]-[3-(2-methylphenoxy)azetidin-1-yl]methanone
CID 72861795
ethyl 1-ethyl-5-[2-(1H-imidazol-2-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26224805
ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45209996
ethyl 4-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45185738

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate (CID 45209348) is ethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCCN(C(=O)c3ccccc3-c3ncc[nH]3)C2)CC1.
What is the InChIKey of ethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is IKPXDQCHQAMRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-2-30-22(29)26-14-12-25(13-15-26)17-6-5-11-27(16-17)21(28)19-8-4-3-7-18(19)20-23-9-10-24-20/h3-4,7-10,17H,2,5-6,11-16H2,1H3,(H,23,24).
What are the key properties of ethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45209348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).