methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate

C17H24ClN3O4 — CID 113131601

IUPACmethyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CCC(=O)NCCN(C)C)C(C)=O)c1
InChIInChI=1S/C17H24ClN3O4/c1-12(22)21(9-7-16(23)19-8-10-20(2)3)15-11-13(17(24)25-4)5-6-14(15)18/h5-6,11H,7-10H2,1-4H3,(H,19,23)
InChIKeySRWBDKJEHOETOA-UHFFFAOYSA-N
MW369.85 g/mol
LogP1.55
Rot. Bonds8

About methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate

methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate (PubChem CID 113131601) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate
PubChem CID113131601
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Namemethyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CCC(=O)NCCN(C)C)C(C)=O)c1
InChIInChI=1S/C17H24ClN3O4/c1-12(22)21(9-7-16(23)19-8-10-20(2)3)15-11-13(17(24)25-4)5-6-14(15)18/h5-6,11H,7-10H2,1-4H3,(H,19,23)
InChIKeySRWBDKJEHOETOA-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

Analyze methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131614
methyl 3-[acetyl-[2-(propanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062084
methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176520
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-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate
CID 113176501
methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131623
methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062106
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
3-(N-acetyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]propanamide
CID 113128712
methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate (CID 113131601) is methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(N(CCC(=O)NCCN(C)C)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate?
The InChIKey is SRWBDKJEHOETOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-12(22)21(9-7-16(23)19-8-10-20(2)3)15-11-13(17(24)25-4)5-6-14(15)18/h5-6,11H,7-10H2,1-4H3,(H,19,23).
What are the key properties of methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate?
methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]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-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 113131601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).