methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate

C19H20ClN3O4 — CID 113062106

IUPACmethyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CCNC(=O)Nc2ccccc2)C(C)=O)c1
InChIInChI=1S/C19H20ClN3O4/c1-13(24)23(17-12-14(18(25)27-2)8-9-16(17)20)11-10-21-19(26)22-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,21,22,26)
InChIKeyQHLOPGQFHZQKLS-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.30
Rot. Bonds6

About methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate

methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate (PubChem CID 113062106) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate
PubChem CID113062106
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Namemethyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CCNC(=O)Nc2ccccc2)C(C)=O)c1
InChIInChI=1S/C19H20ClN3O4/c1-13(24)23(17-12-14(18(25)27-2)8-9-16(17)20)11-10-21-19(26)22-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,21,22,26)
InChIKeyQHLOPGQFHZQKLS-UHFFFAOYSA-N
XLogP3.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[acetyl-[2-(propanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062084
methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062086
methyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062092
methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131601
methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131623
N-(2,4-dimethoxyphenyl)-N-[2-(phenylcarbamoylamino)ethyl]acetamide
CID 113061264
N-(2-fluorophenyl)-N-[2-(phenylcarbamoylamino)ethyl]acetamide
CID 113059217
N-(2-ethoxyphenyl)-N-[2-(phenylcarbamoylamino)ethyl]acetamide
CID 113060788
methyl 3-[acetyl-[2-(4-methylanilino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176551
methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131614
methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate
CID 113176501
methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176562

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate (CID 113062106) is methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(N(CCNC(=O)Nc2ccccc2)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate?
The InChIKey is QHLOPGQFHZQKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-13(24)23(17-12-14(18(25)27-2)8-9-16(17)20)11-10-21-19(26)22-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,21,22,26).
What are the key properties of methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate?
methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate has a molecular weight of 389.84 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 113062106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).