methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate

C17H24ClN3O4 — CID 113176520

IUPACmethyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CC(=O)NCCCN(C)C)C(C)=O)c1
InChIInChI=1S/C17H24ClN3O4/c1-12(22)21(11-16(23)19-8-5-9-20(2)3)15-10-13(17(24)25-4)6-7-14(15)18/h6-7,10H,5,8-9,11H2,1-4H3,(H,19,23)
InChIKeyWEHLOTADZUXPMJ-UHFFFAOYSA-N
MW369.85 g/mol
LogP1.55
Rot. Bonds8

About methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate

methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate (PubChem CID 113176520) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate
PubChem CID113176520
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Namemethyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CC(=O)NCCCN(C)C)C(C)=O)c1
InChIInChI=1S/C17H24ClN3O4/c1-12(22)21(11-16(23)19-8-5-9-20(2)3)15-10-13(17(24)25-4)6-7-14(15)18/h6-7,10H,5,8-9,11H2,1-4H3,(H,19,23)
InChIKeyWEHLOTADZUXPMJ-UHFFFAOYSA-N
XLogP1.55
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate
CID 113176501
methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131601
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-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131614
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
2-(N-acetyl-3-chloro-4-methylanilino)-N-[3-(dimethylamino)propyl]acetamide
CID 113172179
methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176577
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-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate (CID 113176520) is methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(N(CC(=O)NCCCN(C)C)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate?
The InChIKey is WEHLOTADZUXPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-12(22)21(11-16(23)19-8-5-9-20(2)3)15-10-13(17(24)25-4)6-7-14(15)18/h6-7,10H,5,8-9,11H2,1-4H3,(H,19,23).
What are the key properties of methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate?
methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate has a molecular weight of 369.85 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 113176520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).