methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate

C13H18ClN3O3 — CID 107194963

IUPACmethyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate
SMILESCCNC(=O)C(C)Nc1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C13H18ClN3O3/c1-4-16-12(18)7(2)17-11-9(13(19)20-3)5-8(15)6-10(11)14/h5-7,17H,4,15H2,1-3H3,(H,16,18)
InChIKeySVHORXZLPMNIJG-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.65
Rot. Bonds5

About methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate

methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate (PubChem CID 107194963) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate
PubChem CID107194963
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Namemethyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate
SMILESCCNC(=O)C(C)Nc1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C13H18ClN3O3/c1-4-16-12(18)7(2)17-11-9(13(19)20-3)5-8(15)6-10(11)14/h5-7,17H,4,15H2,1-3H3,(H,16,18)
InChIKeySVHORXZLPMNIJG-UHFFFAOYSA-N
XLogP1.65
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate with MolForge

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Related Compounds

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CID 107196839
methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate
CID 106028412
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
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ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate
CID 107196790
methyl 5-amino-3-chloro-2-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoate
CID 107196244
ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate
CID 107195614
methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate
CID 107194044
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
CID 107194827
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzamide
CID 107194825
methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 107196914
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate (CID 107194963) is methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate is CCNC(=O)C(C)Nc1c(Cl)cc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate?
The InChIKey is SVHORXZLPMNIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-4-16-12(18)7(2)17-11-9(13(19)20-3)5-8(15)6-10(11)14/h5-7,17H,4,15H2,1-3H3,(H,16,18).
What are the key properties of methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate?
methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate has a molecular weight of 299.76 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate is sourced from PubChem (CID 107194963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).