ethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate

C14H18ClN3O3 — CID 107195593

IUPACethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NC1CCCNC1=O
InChIInChI=1S/C14H18ClN3O3/c1-2-21-14(20)9-6-8(16)7-10(15)12(9)18-11-4-3-5-17-13(11)19/h6-7,11,18H,2-5,16H2,1H3,(H,17,19)
InChIKeyNMFHTRNUNISXKR-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.79
Rot. Bonds4

About ethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate

ethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate (PubChem CID 107195593) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate
PubChem CID107195593
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Nameethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NC1CCCNC1=O
InChIInChI=1S/C14H18ClN3O3/c1-2-21-14(20)9-6-8(16)7-10(15)12(9)18-11-4-3-5-17-13(11)19/h6-7,11,18H,2-5,16H2,1H3,(H,17,19)
InChIKeyNMFHTRNUNISXKR-UHFFFAOYSA-N
XLogP1.79
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate
CID 106259055
ethyl 2-amino-5-[(2-oxopiperidin-3-yl)amino]benzoate
CID 62092277
ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate
CID 107193471
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
CID 107196678
ethyl 2-[(2-oxopiperidin-3-yl)amino]-1,3-oxazole-4-carboxylate
CID 113377250
ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate
CID 107196790
5-amino-2-[(2-oxopiperidin-3-yl)amino]pyridine-3-carboxylic acid
CID 114047149
ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate
CID 107195614
ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate
CID 107196669
ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate
CID 107197699
ethyl 5-amino-3-chloro-2-[cyclopentyl(methyl)amino]benzoate
CID 107193832
methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate
CID 107196102

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate (CID 107195593) is ethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate is CCOC(=O)c1cc(N)cc(Cl)c1NC1CCCNC1=O.
What is the InChIKey of ethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate?
The InChIKey is NMFHTRNUNISXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-2-21-14(20)9-6-8(16)7-10(15)12(9)18-11-4-3-5-17-13(11)19/h6-7,11,18H,2-5,16H2,1H3,(H,17,19).
What are the key properties of ethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate?
ethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate has a molecular weight of 311.77 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate is sourced from PubChem (CID 107195593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).