ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate

C19H21ClN2O4 — CID 109039007

IUPACethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NCCC(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C19H21ClN2O4/c1-3-26-19(24)14-6-4-5-7-16(14)21-11-10-18(23)22-13-8-9-17(25-2)15(20)12-13/h4-9,12,21H,3,10-11H2,1-2H3,(H,22,23)
InChIKeyWWFUIWYWBRNOEE-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.97
Rot. Bonds8

About ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate

ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate (PubChem CID 109039007) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
PubChem CID109039007
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Nameethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NCCC(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C19H21ClN2O4/c1-3-26-19(24)14-6-4-5-7-16(14)21-11-10-18(23)22-13-8-9-17(25-2)15(20)12-13/h4-9,12,21H,3,10-11H2,1-2H3,(H,22,23)
InChIKeyWWFUIWYWBRNOEE-UHFFFAOYSA-N
XLogP3.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109038974
ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108955430
3-(2-chloroanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 109037877
ethyl 2-[(3-chloro-4-methoxyphenyl)carbamoylamino]benzoate
CID 108991960
ethyl 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]amino]benzoate
CID 108501132
3-(2-tert-butylanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 109037309
3-(4-chloro-2-methoxy-5-methylanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 109039005
methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371
N-(3-chloro-4-methoxyphenyl)-3-(3-chloro-4-methylanilino)propanamide
CID 109038668
N-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylanilino)propanamide
CID 109035530
3-(3-chloro-4-methoxyanilino)-N-(2-ethylphenyl)propanamide
CID 109036116
N-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethoxyanilino)propanamide
CID 109038965

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate (CID 109039007) is ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate is CCOC(=O)c1ccccc1NCCC(=O)Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is WWFUIWYWBRNOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-3-26-19(24)14-6-4-5-7-16(14)21-11-10-18(23)22-13-8-9-17(25-2)15(20)12-13/h4-9,12,21H,3,10-11H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate?
ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 376.84 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109039007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).