ethyl 1-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate

C21H30N2O4 — CID 17309221

IUPACethyl 1-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(NC(=O)C(CC)CC)cc2)C1
InChIInChI=1S/C21H30N2O4/c1-4-15(5-2)19(24)22-18-11-9-16(10-12-18)20(25)23-13-7-8-17(14-23)21(26)27-6-3/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,22,24)
InChIKeyMSXBDODBUHGNAF-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.48
Rot. Bonds7

About ethyl 1-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate

ethyl 1-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate (PubChem CID 17309221) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is ethyl 1-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate
PubChem CID17309221
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nameethyl 1-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(NC(=O)C(CC)CC)cc2)C1
InChIInChI=1S/C21H30N2O4/c1-4-15(5-2)19(24)22-18-11-9-16(10-12-18)20(25)23-13-7-8-17(14-23)21(26)27-6-3/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,22,24)
InChIKeyMSXBDODBUHGNAF-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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Related Compounds

ethyl 1-[4-(phenylcarbamoylamino)benzoyl]piperidine-3-carboxylate
CID 51250741
ethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-3-carboxylate
CID 46612194
ethyl (3S)-1-[4-(phenoxycarbonylamino)benzoyl]piperidine-3-carboxylate
CID 156780894
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
ethyl 1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 55345207
ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 17119264
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate (CID 17309221) is ethyl 1-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(NC(=O)C(CC)CC)cc2)C1.
What is the InChIKey of ethyl 1-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate?
The InChIKey is MSXBDODBUHGNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-4-15(5-2)19(24)22-18-11-9-16(10-12-18)20(25)23-13-7-8-17(14-23)21(26)27-6-3/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,22,24).
What are the key properties of ethyl 1-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-(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-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 17309221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).