ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate

C13H18ClN3O3 — CID 107196790

IUPACethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NC(C)CC(N)=O
InChIInChI=1S/C13H18ClN3O3/c1-3-20-13(19)9-5-8(15)6-10(14)12(9)17-7(2)4-11(16)18/h5-7,17H,3-4,15H2,1-2H3,(H2,16,18)
InChIKeyCHGNRTFTDCCVDA-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.77
Rot. Bonds6

About ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate

ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate (PubChem CID 107196790) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate
PubChem CID107196790
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Nameethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NC(C)CC(N)=O
InChIInChI=1S/C13H18ClN3O3/c1-3-20-13(19)9-5-8(15)6-10(14)12(9)17-7(2)4-11(16)18/h5-7,17H,3-4,15H2,1-2H3,(H2,16,18)
InChIKeyCHGNRTFTDCCVDA-UHFFFAOYSA-N
XLogP1.77
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.77
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-(hexan-2-ylamino)benzoate
CID 107195614
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
CID 107196678
methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate
CID 107196839
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzamide
CID 107194825
ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate
CID 107196669
methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate
CID 107194963
5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide
CID 107196840
ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate
CID 107193471
ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate
CID 107196441
ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate
CID 107197294
methyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]pyridine-3-carboxylate
CID 114047408
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
CID 107194827

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate?
The IUPAC name of ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate (CID 107196790) is ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate.
What is the SMILES notation for ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate?
The canonical SMILES for ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate is CCOC(=O)c1cc(N)cc(Cl)c1NC(C)CC(N)=O.
What is the InChIKey of ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate?
The InChIKey is CHGNRTFTDCCVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-3-20-13(19)9-5-8(15)6-10(14)12(9)17-7(2)4-11(16)18/h5-7,17H,3-4,15H2,1-2H3,(H2,16,18).
What are the key properties of ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate?
ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate has a molecular weight of 299.76 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate is sourced from PubChem (CID 107196790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).