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

C20H33N3O2 — CID 42511158

IUPACethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
SMILESCCCCc1ncc(CN2CCC(CC3CC3)(C(=O)OCC)CC2)[nH]1
InChIInChI=1S/C20H33N3O2/c1-3-5-6-18-21-14-17(22-18)15-23-11-9-20(10-12-23,13-16-7-8-16)19(24)25-4-2/h14,16H,3-13,15H2,1-2H3,(H,21,22)
InChIKeyMMYXDPPZKYJRPJ-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.70
Rot. Bonds9

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

ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate (PubChem CID 42511158) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
PubChem CID42511158
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Nameethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
SMILESCCCCc1ncc(CN2CCC(CC3CC3)(C(=O)OCC)CC2)[nH]1
InChIInChI=1S/C20H33N3O2/c1-3-5-6-18-21-14-17(22-18)15-23-11-9-20(10-12-23,13-16-7-8-16)19(24)25-4-2/h14,16H,3-13,15H2,1-2H3,(H,21,22)
InChIKeyMMYXDPPZKYJRPJ-UHFFFAOYSA-N
XLogP3.70
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate (CID 42511158) is ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate is CCCCc1ncc(CN2CCC(CC3CC3)(C(=O)OCC)CC2)[nH]1.
What is the InChIKey of ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate?
The InChIKey is MMYXDPPZKYJRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-3-5-6-18-21-14-17(22-18)15-23-11-9-20(10-12-23,13-16-7-8-16)19(24)25-4-2/h14,16H,3-13,15H2,1-2H3,(H,21,22).
What are the key properties of ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate?
ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate has a molecular weight of 347.50 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate is sourced from PubChem (CID 42511158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).