methyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate

C28H32N2O3 — CID 10789459

IUPACmethyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccccc2N(C)c2ccc(C(C)C)c(C(C)C)c2)cc1
InChIInChI=1S/C28H32N2O3/c1-18(2)23-16-15-22(17-24(23)19(3)4)30(5)26-10-8-7-9-25(26)29-27(31)20-11-13-21(14-12-20)28(32)33-6/h7-19H,1-6H3,(H,29,31)
InChIKeyUYNHMIHSHLILEV-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.74
Rot. Bonds7

About methyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate

methyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate (PubChem CID 10789459) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate
PubChem CID10789459
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Namemethyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccccc2N(C)c2ccc(C(C)C)c(C(C)C)c2)cc1
InChIInChI=1S/C28H32N2O3/c1-18(2)23-16-15-22(17-24(23)19(3)4)30(5)26-10-8-7-9-25(26)29-27(31)20-11-13-21(14-12-20)28(32)33-6/h7-19H,1-6H3,(H,29,31)
InChIKeyUYNHMIHSHLILEV-UHFFFAOYSA-N
XLogP6.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate 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 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate
CID 10601277
methyl 3-[(4-methoxycarbonylbenzoyl)amino]-4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoate
CID 10649845
N-[2-[acetyl(methyl)amino]phenyl]-4-methoxybenzamide
CID 113093757
4-N-propan-2-yl-1-N-(2-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109043167
methyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate
CID 10505555
methyl 4-[[2-(methylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178306
4-(methylamino)-N-(2-propan-2-ylphenyl)benzamide
CID 62185459
N-(2-propan-2-ylphenyl)benzamide
CID 723391
N-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide
CID 114304830
methyl 4-[[4-[(2-propan-2-ylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109177046
4-[benzenesulfonyl(methyl)amino]-N-(2-propan-2-ylphenyl)benzamide
CID 126140576
methyl 3-acetamido-4-propan-2-ylbenzoate
CID 100666592

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate (CID 10789459) is methyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccccc2N(C)c2ccc(C(C)C)c(C(C)C)c2)cc1.
What is the InChIKey of methyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate?
The InChIKey is UYNHMIHSHLILEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-18(2)23-16-15-22(17-24(23)19(3)4)30(5)26-10-8-7-9-25(26)29-27(31)20-11-13-21(14-12-20)28(32)33-6/h7-19H,1-6H3,(H,29,31).
What are the key properties of methyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate?
methyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate has a molecular weight of 444.58 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 10789459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).