ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate

C15H21N3O3 — CID 61116886

IUPACethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(N)cc2N)CC1
InChIInChI=1S/C15H21N3O3/c1-2-21-15(20)10-5-7-18(8-6-10)14(19)12-4-3-11(16)9-13(12)17/h3-4,9-10H,2,5-8,16-17H2,1H3
InChIKeyKSKHOIFUMMQHFG-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.27
Rot. Bonds3

About ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate

ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate (PubChem CID 61116886) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate
PubChem CID61116886
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nameethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(N)cc2N)CC1
InChIInChI=1S/C15H21N3O3/c1-2-21-15(20)10-5-7-18(8-6-10)14(19)12-4-3-11(16)9-13(12)17/h3-4,9-10H,2,5-8,16-17H2,1H3
InChIKeyKSKHOIFUMMQHFG-UHFFFAOYSA-N
XLogP1.27
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-diaminobenzoyl)-N-ethylpiperidine-4-carboxamide
CID 61110315
(2,4-diaminophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504947
ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
CID 95970660
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
(2,4-diaminophenyl)-pyrrolidin-1-ylmethanone
CID 61091444
ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate
CID 28834341
ethyl 1-(2-amino-3-chlorobenzoyl)piperidine-4-carboxylate
CID 115540184
ethyl 1-(2-chloro-5-hydroxybenzoyl)piperidine-4-carboxylate
CID 106501349
ethyl 1-(2-amino-3-fluorobenzoyl)piperidine-4-carboxylate
CID 80503441
ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
CID 4151785
(2,4-diaminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63168429
ethyl 1-(4-amino-5-methylthiophene-2-carbonyl)piperidine-4-carboxylate
CID 61116998

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate (CID 61116886) is ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(N)cc2N)CC1.
What is the InChIKey of ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate?
The InChIKey is KSKHOIFUMMQHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-21-15(20)10-5-7-18(8-6-10)14(19)12-4-3-11(16)9-13(12)17/h3-4,9-10H,2,5-8,16-17H2,1H3.
What are the key properties of ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate?
ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 61116886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).