methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate

C20H21ClN2O4 — CID 113176562

IUPACmethyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate
SMILESCCN(C(=O)CN(C(C)=O)c1cc(C(=O)OC)ccc1Cl)c1ccccc1
InChIInChI=1S/C20H21ClN2O4/c1-4-22(16-8-6-5-7-9-16)19(25)13-23(14(2)24)18-12-15(20(26)27-3)10-11-17(18)21/h5-12H,4,13H2,1-3H3
InChIKeyPAOMKVYHBHAOTI-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.53
Rot. Bonds6

About methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate

methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate (PubChem CID 113176562) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate
PubChem CID113176562
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Namemethyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate
SMILESCCN(C(=O)CN(C(C)=O)c1cc(C(=O)OC)ccc1Cl)c1ccccc1
InChIInChI=1S/C20H21ClN2O4/c1-4-22(16-8-6-5-7-9-16)19(25)13-23(14(2)24)18-12-15(20(26)27-3)10-11-17(18)21/h5-12H,4,13H2,1-3H3
InChIKeyPAOMKVYHBHAOTI-UHFFFAOYSA-N
XLogP3.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

methyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176531
methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate
CID 113176501
methyl 4-[acetyl-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]amino]benzoate
CID 113176496
methyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate
CID 113176542
3-(N-acetyl-2,5-dichloroanilino)-N-ethyl-N-phenylpropanamide
CID 113134013
methyl 3-[acetyl-[2-(4-methylanilino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176551
methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062106
methyl 3-[acetyl-[2-(propanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062084
methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176515
methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176520
methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176577
methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062086

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate (CID 113176562) is methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate is CCN(C(=O)CN(C(C)=O)c1cc(C(=O)OC)ccc1Cl)c1ccccc1.
What is the InChIKey of methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate?
The InChIKey is PAOMKVYHBHAOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-4-22(16-8-6-5-7-9-16)19(25)13-23(14(2)24)18-12-15(20(26)27-3)10-11-17(18)21/h5-12H,4,13H2,1-3H3.
What are the key properties of methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate?
methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate has a molecular weight of 388.85 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 113176562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).