methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate

C16H21ClN2O4 — CID 108986502

IUPACmethyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
SMILESCCCN(CCC)C(=O)C(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C16H21ClN2O4/c1-4-8-19(9-5-2)15(21)14(20)18-13-10-11(16(22)23-3)6-7-12(13)17/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,20)
InChIKeyAFNBFKZKONXHEE-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.71
Rot. Bonds6

About methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate

methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate (PubChem CID 108986502) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
PubChem CID108986502
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Namemethyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
SMILESCCCN(CCC)C(=O)C(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C16H21ClN2O4/c1-4-8-19(9-5-2)15(21)14(20)18-13-10-11(16(22)23-3)6-7-12(13)17/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,20)
InChIKeyAFNBFKZKONXHEE-UHFFFAOYSA-N
XLogP2.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate
CID 113115063
methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate
CID 108990819
N-[2-chloro-5-(diethylcarbamoyl)phenyl]-N',N'-diethyloxamide
CID 50961889
methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108987050
methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate
CID 113115860
methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108987036
methyl 2-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
CID 108512458
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956391
methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233
methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108987118
N-(2,5-dichlorophenyl)-N',N'-diethyloxamide
CID 39370052

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate (CID 108986502) is methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate is CCCN(CCC)C(=O)C(=O)Nc1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate?
The InChIKey is AFNBFKZKONXHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-4-8-19(9-5-2)15(21)14(20)18-13-10-11(16(22)23-3)6-7-12(13)17/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,20).
What are the key properties of methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate has a molecular weight of 340.81 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108986502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).