methyl 4-[[4-[butyl-(2-methylphenyl)carbamoyl]-2-methylphenyl]methylamino]-4-oxobutanoate

C25H32N2O4 — CID 142104234

IUPACmethyl 4-[[4-[butyl-(2-methylphenyl)carbamoyl]-2-methylphenyl]methylamino]-4-oxobutanoate
SMILESCCCCN(C(=O)c1ccc(CNC(=O)CCC(=O)OC)c(C)c1)c1ccccc1C
InChIInChI=1S/C25H32N2O4/c1-5-6-15-27(22-10-8-7-9-18(22)2)25(30)20-11-12-21(19(3)16-20)17-26-23(28)13-14-24(29)31-4/h7-12,16H,5-6,13-15,17H2,1-4H3,(H,26,28)
InChIKeyDRWVIGOVKDGHBZ-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.32
Rot. Bonds10

About methyl 4-[[4-[butyl-(2-methylphenyl)carbamoyl]-2-methylphenyl]methylamino]-4-oxobutanoate

methyl 4-[[4-[butyl-(2-methylphenyl)carbamoyl]-2-methylphenyl]methylamino]-4-oxobutanoate (PubChem CID 142104234) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is methyl 4-[[4-[butyl-(2-methylphenyl)carbamoyl]-2-methylphenyl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[4-[butyl-(2-methylphenyl)carbamoyl]-2-methylphenyl]methylamino]-4-oxobutanoate
PubChem CID142104234
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Namemethyl 4-[[4-[butyl-(2-methylphenyl)carbamoyl]-2-methylphenyl]methylamino]-4-oxobutanoate
SMILESCCCCN(C(=O)c1ccc(CNC(=O)CCC(=O)OC)c(C)c1)c1ccccc1C
InChIInChI=1S/C25H32N2O4/c1-5-6-15-27(22-10-8-7-9-18(22)2)25(30)20-11-12-21(19(3)16-20)17-26-23(28)13-14-24(29)31-4/h7-12,16H,5-6,13-15,17H2,1-4H3,(H,26,28)
InChIKeyDRWVIGOVKDGHBZ-UHFFFAOYSA-N
XLogP4.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[butyl-(2-methylphenyl)carbamoyl]-2-methylphenyl]methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[4-[butyl-(2-methylphenyl)carbamoyl]-2-methylphenyl]methylamino]-4-oxobutanoate (CID 142104234) is methyl 4-[[4-[butyl-(2-methylphenyl)carbamoyl]-2-methylphenyl]methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[4-[butyl-(2-methylphenyl)carbamoyl]-2-methylphenyl]methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[4-[butyl-(2-methylphenyl)carbamoyl]-2-methylphenyl]methylamino]-4-oxobutanoate is CCCCN(C(=O)c1ccc(CNC(=O)CCC(=O)OC)c(C)c1)c1ccccc1C.
What is the InChIKey of methyl 4-[[4-[butyl-(2-methylphenyl)carbamoyl]-2-methylphenyl]methylamino]-4-oxobutanoate?
The InChIKey is DRWVIGOVKDGHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-5-6-15-27(22-10-8-7-9-18(22)2)25(30)20-11-12-21(19(3)16-20)17-26-23(28)13-14-24(29)31-4/h7-12,16H,5-6,13-15,17H2,1-4H3,(H,26,28).
What are the key properties of methyl 4-[[4-[butyl-(2-methylphenyl)carbamoyl]-2-methylphenyl]methylamino]-4-oxobutanoate?
methyl 4-[[4-[butyl-(2-methylphenyl)carbamoyl]-2-methylphenyl]methylamino]-4-oxobutanoate has a molecular weight of 424.54 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[butyl-(2-methylphenyl)carbamoyl]-2-methylphenyl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 142104234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).