methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate

C16H21ClN2O4 — CID 113115063

IUPACmethyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate
SMILESCCCN(CCC(=O)Nc1cc(C(=O)OC)ccc1Cl)C(C)=O
InChIInChI=1S/C16H21ClN2O4/c1-4-8-19(11(2)20)9-7-15(21)18-14-10-12(16(22)23-3)5-6-13(14)17/h5-6,10H,4,7-9H2,1-3H3,(H,18,21)
InChIKeyZPEAOUXWISHHGS-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.71
Rot. Bonds7

About methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate

methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate (PubChem CID 113115063) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate
PubChem CID113115063
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Namemethyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate
SMILESCCCN(CCC(=O)Nc1cc(C(=O)OC)ccc1Cl)C(C)=O
InChIInChI=1S/C16H21ClN2O4/c1-4-8-19(11(2)20)9-7-15(21)18-14-10-12(16(22)23-3)5-6-13(14)17/h5-6,10H,4,7-9H2,1-3H3,(H,18,21)
InChIKeyZPEAOUXWISHHGS-UHFFFAOYSA-N
XLogP2.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

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Related Compounds

methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate
CID 113115860
methyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate
CID 113118132
methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
CID 108986502
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
3-[acetyl(propyl)amino]-N-(2,4-dichlorophenyl)propanamide
CID 113115094
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 60849231
3-[acetyl(propyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 113115032
3-[acetyl-[2-(dimethylamino)ethyl]amino]-N-(2,5-dichlorophenyl)propanamide
CID 113117624
3-[acetyl(butyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 113115861
methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate
CID 108990819
methyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate
CID 113161111

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate (CID 113115063) is methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate is CCCN(CCC(=O)Nc1cc(C(=O)OC)ccc1Cl)C(C)=O.
What is the InChIKey of methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate?
The InChIKey is ZPEAOUXWISHHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-4-8-19(11(2)20)9-7-15(21)18-14-10-12(16(22)23-3)5-6-13(14)17/h5-6,10H,4,7-9H2,1-3H3,(H,18,21).
What are the key properties of methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate?
methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate has a molecular weight of 340.81 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate is sourced from PubChem (CID 113115063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).