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

C15H19ClN2O4 — CID 113176501

IUPACmethyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate
SMILESCCCNC(=O)CN(C(C)=O)c1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C15H19ClN2O4/c1-4-7-17-14(20)9-18(10(2)19)13-8-11(15(21)22-3)5-6-12(13)16/h5-6,8H,4,7,9H2,1-3H3,(H,17,20)
InChIKeyIZBOBJQEULMKKP-UHFFFAOYSA-N
MW326.78 g/mol
LogP2.01
Rot. Bonds6

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

methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate (PubChem CID 113176501) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate
PubChem CID113176501
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Namemethyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate
SMILESCCCNC(=O)CN(C(C)=O)c1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C15H19ClN2O4/c1-4-7-17-14(20)9-18(10(2)19)13-8-11(15(21)22-3)5-6-12(13)16/h5-6,8H,4,7,9H2,1-3H3,(H,17,20)
InChIKeyIZBOBJQEULMKKP-UHFFFAOYSA-N
XLogP2.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176520
methyl 3-[acetyl-[2-(propanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062084
methyl 3-[acetyl-[2-(4-methylanilino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176551
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-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176577
methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062086
methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176562
methyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062092
methyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176531

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate (CID 113176501) is methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate is CCCNC(=O)CN(C(C)=O)c1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate?
The InChIKey is IZBOBJQEULMKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-4-7-17-14(20)9-18(10(2)19)13-8-11(15(21)22-3)5-6-12(13)16/h5-6,8H,4,7,9H2,1-3H3,(H,17,20).
What are the key properties of methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate?
methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate has a molecular weight of 326.78 g/mol, XLogP of 2.01, 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-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 113176501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).