methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate

C18H18ClNO3 — CID 41498932

IUPACmethyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO3/c1-12-3-7-14(18(22)23-2)11-16(12)20-17(21)10-6-13-4-8-15(19)9-5-13/h3-5,7-9,11H,6,10H2,1-2H3,(H,20,21)
InChIKeyDEOMGSOHJJKMIC-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.01
Rot. Bonds5

About methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate

methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate (PubChem CID 41498932) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
PubChem CID41498932
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Namemethyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO3/c1-12-3-7-14(18(22)23-2)11-16(12)20-17(21)10-6-13-4-8-15(19)9-5-13/h3-5,7-9,11H,6,10H2,1-2H3,(H,20,21)
InChIKeyDEOMGSOHJJKMIC-UHFFFAOYSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methyl-3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate
CID 2673308
methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate
CID 92671993
methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate
CID 9495078
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
CID 36930959
methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 9334588
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
CID 62833574
methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate
CID 166356105
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-chlorophenyl)propanamide
CID 19220940
3-[[2-(4-chlorophenyl)acetyl]amino]-4-methylbenzoic acid
CID 893334

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate (CID 41498932) is methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CCc2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate?
The InChIKey is DEOMGSOHJJKMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12-3-7-14(18(22)23-2)11-16(12)20-17(21)10-6-13-4-8-15(19)9-5-13/h3-5,7-9,11H,6,10H2,1-2H3,(H,20,21).
What are the key properties of methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate?
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate has a molecular weight of 331.80 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate is sourced from PubChem (CID 41498932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).