ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate

C21H30N2O4 — CID 113008394

IUPACethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)C(CC)CC)CC2)cc1
InChIInChI=1S/C21H30N2O4/c1-4-15(5-2)20(25)23-13-11-16(12-14-23)19(24)22-18-9-7-17(8-10-18)21(26)27-6-3/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,22,24)
InChIKeyJYGQIRWQAXVOEQ-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.48
Rot. Bonds7

About ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate

ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 113008394) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate
PubChem CID113008394
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nameethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)C(CC)CC)CC2)cc1
InChIInChI=1S/C21H30N2O4/c1-4-15(5-2)20(25)23-13-11-16(12-14-23)19(24)22-18-9-7-17(8-10-18)21(26)27-6-3/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,22,24)
InChIKeyJYGQIRWQAXVOEQ-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

methyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008005
1-(2-ethylbutanoyl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 113007804
butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 31776506
N-(3,4-difluorophenyl)-1-(2-ethylbutanoyl)piperidine-4-carboxamide
CID 113008986
ethyl 4-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149492
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
ethyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 26288905
ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 19630791
1-(2-amino-3-methylpentanoyl)-N-(4-bromophenyl)piperidine-4-carboxamide
CID 119763556
ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26253148
ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 1258689
ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 43919856

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate (CID 113008394) is ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)C(CC)CC)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is JYGQIRWQAXVOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-4-15(5-2)20(25)23-13-11-16(12-14-23)19(24)22-18-9-7-17(8-10-18)21(26)27-6-3/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,22,24).
What are the key properties of ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate?
ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate 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 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 113008394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).