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

C17H23ClN2O4 — CID 113062092

IUPACmethyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CCNC(=O)C(C)(C)C)C(C)=O)c1
InChIInChI=1S/C17H23ClN2O4/c1-11(21)20(9-8-19-16(23)17(2,3)4)14-10-12(15(22)24-5)6-7-13(14)18/h6-7,10H,8-9H2,1-5H3,(H,19,23)
InChIKeyBHURASYPQMSINJ-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.64
Rot. Bonds5

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

methyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate (PubChem CID 113062092) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is methyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate
PubChem CID113062092
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Namemethyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CCNC(=O)C(C)(C)C)C(C)=O)c1
InChIInChI=1S/C17H23ClN2O4/c1-11(21)20(9-8-19-16(23)17(2,3)4)14-10-12(15(22)24-5)6-7-13(14)18/h6-7,10H,8-9H2,1-5H3,(H,19,23)
InChIKeyBHURASYPQMSINJ-UHFFFAOYSA-N
XLogP2.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.64
H-Bond Donors ≤ 51
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-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062106
methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131601
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-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176520
N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]-2,2-dimethylpropanamide
CID 113059716
methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176515
methyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate
CID 113176542
N-[2-(N-acetyl-3,5-dichloroanilino)ethyl]-2,2-dimethylpropanamide
CID 113063717
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-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate (CID 113062092) is methyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(N(CCNC(=O)C(C)(C)C)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate?
The InChIKey is BHURASYPQMSINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-11(21)20(9-8-19-16(23)17(2,3)4)14-10-12(15(22)24-5)6-7-13(14)18/h6-7,10H,8-9H2,1-5H3,(H,19,23).
What are the key properties of methyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate?
methyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate has a molecular weight of 354.83 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 113062092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).