ethyl 1-[3-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate

C21H30N2O4 — CID 2963097

IUPACethyl 1-[3-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(NC(=O)C(CC)CC)c2)C1
InChIInChI=1S/C21H30N2O4/c1-4-15(5-2)19(24)22-18-11-7-9-16(13-18)20(25)23-12-8-10-17(14-23)21(26)27-6-3/h7,9,11,13,15,17H,4-6,8,10,12,14H2,1-3H3,(H,22,24)
InChIKeyLDXSCRYOLTYAJS-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.48
Rot. Bonds7

About ethyl 1-[3-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate

ethyl 1-[3-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate (PubChem CID 2963097) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is ethyl 1-[3-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate
PubChem CID2963097
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nameethyl 1-[3-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(NC(=O)C(CC)CC)c2)C1
InChIInChI=1S/C21H30N2O4/c1-4-15(5-2)19(24)22-18-11-7-9-16(13-18)20(25)23-12-8-10-17(14-23)21(26)27-6-3/h7,9,11,13,15,17H,4-6,8,10,12,14H2,1-3H3,(H,22,24)
InChIKeyLDXSCRYOLTYAJS-UHFFFAOYSA-N
XLogP3.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate (CID 2963097) is ethyl 1-[3-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cccc(NC(=O)C(CC)CC)c2)C1.
What is the InChIKey of ethyl 1-[3-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate?
The InChIKey is LDXSCRYOLTYAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-4-15(5-2)19(24)22-18-11-7-9-16(13-18)20(25)23-12-8-10-17(14-23)21(26)27-6-3/h7,9,11,13,15,17H,4-6,8,10,12,14H2,1-3H3,(H,22,24).
What are the key properties of ethyl 1-[3-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate?
ethyl 1-[3-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 2963097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).