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

C17H23ClN2O4 — CID 113115860

IUPACmethyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate
SMILESCCCCN(CCC(=O)Nc1cc(C(=O)OC)ccc1Cl)C(C)=O
InChIInChI=1S/C17H23ClN2O4/c1-4-5-9-20(12(2)21)10-8-16(22)19-15-11-13(17(23)24-3)6-7-14(15)18/h6-7,11H,4-5,8-10H2,1-3H3,(H,19,22)
InChIKeyUAVXYOHFIOHJPF-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.10
Rot. Bonds8

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

methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate (PubChem CID 113115860) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate
PubChem CID113115860
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Namemethyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate
SMILESCCCCN(CCC(=O)Nc1cc(C(=O)OC)ccc1Cl)C(C)=O
InChIInChI=1S/C17H23ClN2O4/c1-4-5-9-20(12(2)21)10-8-16(22)19-15-11-13(17(23)24-3)6-7-14(15)18/h6-7,11H,4-5,8-10H2,1-3H3,(H,19,22)
InChIKeyUAVXYOHFIOHJPF-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate
CID 113115063
3-[acetyl(butyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 113115861
3-[acetyl(butyl)amino]-N-(2-chlorophenyl)propanamide
CID 113115826
methyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate
CID 113118132
methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate
CID 108990819
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 60849231
methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
CID 108986502
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123
ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate
CID 113115882
3-[acetyl-[2-(dimethylamino)ethyl]amino]-N-(2,5-dichlorophenyl)propanamide
CID 113117624

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate (CID 113115860) is methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate is CCCCN(CCC(=O)Nc1cc(C(=O)OC)ccc1Cl)C(C)=O.
What is the InChIKey of methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate?
The InChIKey is UAVXYOHFIOHJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-4-5-9-20(12(2)21)10-8-16(22)19-15-11-13(17(23)24-3)6-7-14(15)18/h6-7,11H,4-5,8-10H2,1-3H3,(H,19,22).
What are the key properties of methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate?
methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate has a molecular weight of 354.83 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate is sourced from PubChem (CID 113115860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).