ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate

C22H37N3O3 — CID 26880954

IUPACethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate
SMILESCCCCc1ncc(CN2CCC(C[C@H]3CCCCO3)(C(=O)OCC)CC2)[nH]1
InChIInChI=1S/C22H37N3O3/c1-3-5-9-20-23-16-18(24-20)17-25-12-10-22(11-13-25,21(26)27-4-2)15-19-8-6-7-14-28-19/h16,19H,3-15,17H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyMXIZOWYMFINACE-LJQANCHMSA-N
MW391.56 g/mol
LogP3.86
Rot. Bonds9

About ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate

ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 26880954) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate
PubChem CID26880954
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Nameethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate
SMILESCCCCc1ncc(CN2CCC(C[C@H]3CCCCO3)(C(=O)OCC)CC2)[nH]1
InChIInChI=1S/C22H37N3O3/c1-3-5-9-20-23-16-18(24-20)17-25-12-10-22(11-13-25,21(26)27-4-2)15-19-8-6-7-14-28-19/h16,19H,3-15,17H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyMXIZOWYMFINACE-LJQANCHMSA-N
XLogP3.86
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate
CID 16189139
1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72869399
ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
CID 42511158
6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate
CID 170019269
ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 26880952
1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
CID 56867805
(3R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97123160
(3S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97123161
(2R,3R)-N-(1H-imidazol-5-ylmethyl)-N-methyl-2-(piperidin-4-ylmethyl)oxolane-3-carboxamide
CID 132401737
(2R,3R)-2-[[1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]methyl]oxolane-3-carboxamide
CID 137971118
ethyl rel-(1R,2R,4S)-7-[(2-butyl-1H-imidazol-4-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146040266
rel-(3R,4S)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-hydroxy-3-(3-methylbutyl)-3-piperidinecarboxylic acid
CID 163304917

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate (CID 26880954) is ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate is CCCCc1ncc(CN2CCC(C[C@H]3CCCCO3)(C(=O)OCC)CC2)[nH]1.
What is the InChIKey of ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is MXIZOWYMFINACE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-3-5-9-20-23-16-18(24-20)17-25-12-10-22(11-13-25,21(26)27-4-2)15-19-8-6-7-14-28-19/h16,19H,3-15,17H2,1-2H3,(H,23,24)/t19-/m1/s1.
What are the key properties of ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 391.56 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 26880954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).