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

C16H21ClN2O5 — CID 113176515

IUPACmethyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate
SMILESCOCCCNC(=O)CN(C(C)=O)c1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C16H21ClN2O5/c1-11(20)19(10-15(21)18-7-4-8-23-2)14-9-12(16(22)24-3)5-6-13(14)17/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,21)
InChIKeyKPKQMMKHEIZSID-UHFFFAOYSA-N
MW356.81 g/mol
LogP1.63
Rot. Bonds8

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

methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate (PubChem CID 113176515) has the molecular formula C16H21ClN2O5 and a molecular weight of 356.81 g/mol. Its IUPAC name is methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate
PubChem CID113176515
Molecular FormulaC16H21ClN2O5
Molecular Weight356.81 g/mol
Exact Mass356.11
IUPAC Namemethyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate
SMILESCOCCCNC(=O)CN(C(C)=O)c1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C16H21ClN2O5/c1-11(20)19(10-15(21)18-7-4-8-23-2)14-9-12(16(22)24-3)5-6-13(14)17/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,21)
InChIKeyKPKQMMKHEIZSID-UHFFFAOYSA-N
XLogP1.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 51.63
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-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate
CID 113176542
methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176520
methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate
CID 113176501
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 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate
CID 109015451
methyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062092
2-(N-acetyl-3,4-dichloroanilino)-N-(2-methoxyethyl)acetamide
CID 113179416

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate (CID 113176515) is methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate is COCCCNC(=O)CN(C(C)=O)c1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate?
The InChIKey is KPKQMMKHEIZSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O5/c1-11(20)19(10-15(21)18-7-4-8-23-2)14-9-12(16(22)24-3)5-6-13(14)17/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,21).
What are the key properties of methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate?
methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate has a molecular weight of 356.81 g/mol, XLogP of 1.63, 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-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 113176515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).