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

C16H21ClN2O4 — CID 113062086

IUPACmethyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CCNC(=O)C(C)C)C(C)=O)c1
InChIInChI=1S/C16H21ClN2O4/c1-10(2)15(21)18-7-8-19(11(3)20)14-9-12(16(22)23-4)5-6-13(14)17/h5-6,9-10H,7-8H2,1-4H3,(H,18,21)
InChIKeyAQSAZDWYECYZSV-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.25
Rot. Bonds6

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

methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate (PubChem CID 113062086) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate
PubChem CID113062086
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Namemethyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CCNC(=O)C(C)C)C(C)=O)c1
InChIInChI=1S/C16H21ClN2O4/c1-10(2)15(21)18-7-8-19(11(3)20)14-9-12(16(22)23-4)5-6-13(14)17/h5-6,9-10H,7-8H2,1-4H3,(H,18,21)
InChIKeyAQSAZDWYECYZSV-UHFFFAOYSA-N
XLogP2.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

methyl 3-[acetyl-[2-(propanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062084
methyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062092
methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131614
methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062106
methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131601
methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate
CID 113176501
methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate
CID 113061873
methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176520
N-[2-(N-acetyl-5-chloro-2-methylanilino)ethyl]-2-methylpropanamide
CID 113059796
methyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate
CID 113176542
methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176515
methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131623

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate (CID 113062086) is methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(N(CCNC(=O)C(C)C)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate?
The InChIKey is AQSAZDWYECYZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-10(2)15(21)18-7-8-19(11(3)20)14-9-12(16(22)23-4)5-6-13(14)17/h5-6,9-10H,7-8H2,1-4H3,(H,18,21).
What are the key properties of methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate?
methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate has a molecular weight of 340.81 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 113062086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).