methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate

C28H32N2O4 — CID 67272128

IUPACmethyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate
SMILESCCCCOc1cc(CCC(=O)OC)ccc1-c1cccc(N(C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C28H32N2O4/c1-4-5-18-34-26-19-21(15-17-27(31)33-3)14-16-25(26)22-10-9-13-24(20-22)30(2)28(32)29-23-11-7-6-8-12-23/h6-14,16,19-20H,4-5,15,17-18H2,1-3H3,(H,29,32)
InChIKeyKROCJGHMFGIGAB-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.31
Rot. Bonds10

About methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate

methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate (PubChem CID 67272128) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate
PubChem CID67272128
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Namemethyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate
SMILESCCCCOc1cc(CCC(=O)OC)ccc1-c1cccc(N(C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C28H32N2O4/c1-4-5-18-34-26-19-21(15-17-27(31)33-3)14-16-25(26)22-10-9-13-24(20-22)30(2)28(32)29-23-11-7-6-8-12-23/h6-14,16,19-20H,4-5,15,17-18H2,1-3H3,(H,29,32)
InChIKeyKROCJGHMFGIGAB-UHFFFAOYSA-N
XLogP6.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate
CID 67272094
methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272211
methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272954
methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate
CID 69261117
3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 91334936
methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272270
3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11620421
methyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate
CID 91348367
3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid
CID 69114201
2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid
CID 91431150
ethyl 3-[3-(3-methoxypropoxy)-4-[3-[methyl(morpholine-4-carbonyl)amino]phenyl]phenyl]propanoate
CID 66906220
1-[3-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]-1-methyl-3-(3-phenoxyphenyl)urea
CID 141136649

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate (CID 67272128) is methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate is CCCCOc1cc(CCC(=O)OC)ccc1-c1cccc(N(C)C(=O)Nc2ccccc2)c1.
What is the InChIKey of methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate?
The InChIKey is KROCJGHMFGIGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-4-5-18-34-26-19-21(15-17-27(31)33-3)14-16-25(26)22-10-9-13-24(20-22)30(2)28(32)29-23-11-7-6-8-12-23/h6-14,16,19-20H,4-5,15,17-18H2,1-3H3,(H,29,32).
What are the key properties of methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate?
methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate has a molecular weight of 460.57 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate is sourced from PubChem (CID 67272128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).