ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate

C15H21N3O3 — CID 64667451

IUPACethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCC(=O)N(C)C2)c(N)c1
InChIInChI=1S/C15H21N3O3/c1-3-21-15(20)10-4-6-13(12(16)8-10)17-11-5-7-14(19)18(2)9-11/h4,6,8,11,17H,3,5,7,9,16H2,1-2H3
InChIKeyMWEBNWYTBWJVMA-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.48
Rot. Bonds4

About ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate

ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate (PubChem CID 64667451) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate
PubChem CID64667451
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nameethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCC(=O)N(C)C2)c(N)c1
InChIInChI=1S/C15H21N3O3/c1-3-21-15(20)10-4-6-13(12(16)8-10)17-11-5-7-14(19)18(2)9-11/h4,6,8,11,17H,3,5,7,9,16H2,1-2H3
InChIKeyMWEBNWYTBWJVMA-UHFFFAOYSA-N
XLogP1.48
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.48
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

3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzamide
CID 64655509
methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate
CID 82795806
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
ethyl 3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzoate
CID 114156991
4-amino-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzamide
CID 64654110
ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate
CID 79870537
ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate
CID 62976697
4-[(1-methyl-6-oxopiperidin-3-yl)amino]-3-nitrobenzamide
CID 64669798
ethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate
CID 97336586
5-(4-amino-2-iodoanilino)-1-methylpiperidin-2-one
CID 66093578
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate
CID 61468296

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate?
The IUPAC name of ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate (CID 64667451) is ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate?
The canonical SMILES for ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate is CCOC(=O)c1ccc(NC2CCC(=O)N(C)C2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate?
The InChIKey is MWEBNWYTBWJVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-21-15(20)10-4-6-13(12(16)8-10)17-11-5-7-14(19)18(2)9-11/h4,6,8,11,17H,3,5,7,9,16H2,1-2H3.
What are the key properties of ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate?
ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate has a molecular weight of 291.35 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate is sourced from PubChem (CID 64667451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).