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

C17H23ClN2O4 — CID 113176542

IUPACmethyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate
SMILESCCCCCNC(=O)CN(C(C)=O)c1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C17H23ClN2O4/c1-4-5-6-9-19-16(22)11-20(12(2)21)15-10-13(17(23)24-3)7-8-14(15)18/h7-8,10H,4-6,9,11H2,1-3H3,(H,19,22)
InChIKeyOPSPABAWHVGKJJ-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.79
Rot. Bonds8

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

methyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate (PubChem CID 113176542) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is methyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate
PubChem CID113176542
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Namemethyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate
SMILESCCCCCNC(=O)CN(C(C)=O)c1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C17H23ClN2O4/c1-4-5-6-9-19-16(22)11-20(12(2)21)15-10-13(17(23)24-3)7-8-14(15)18/h7-8,10H,4-6,9,11H2,1-3H3,(H,19,22)
InChIKeyOPSPABAWHVGKJJ-UHFFFAOYSA-N
XLogP2.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(propylamino)ethyl]amino]-4-chlorobenzoate
CID 113176501
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
2-(N-acetyl-4-chloro-2-methylanilino)-N-pentylacetamide
CID 113172064
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate (CID 113176542) is methyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate is CCCCCNC(=O)CN(C(C)=O)c1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate?
The InChIKey is OPSPABAWHVGKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-4-5-6-9-19-16(22)11-20(12(2)21)15-10-13(17(23)24-3)7-8-14(15)18/h7-8,10H,4-6,9,11H2,1-3H3,(H,19,22).
What are the key properties of methyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate?
methyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate has a molecular weight of 354.83 g/mol, XLogP of 2.79, 8 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-(pentylamino)ethyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 113176542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).