methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate

C32H34N2O3 — CID 10601277

IUPACmethyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccccc2N(C)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C32H34N2O3/c1-34(27-13-11-26(12-14-27)32-18-21-15-22(19-32)17-23(16-21)20-32)29-6-4-3-5-28(29)33-30(35)24-7-9-25(10-8-24)31(36)37-2/h3-14,21-23H,15-20H2,1-2H3,(H,33,35)
InChIKeyUFEAKOMBYQPLNG-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.96
Rot. Bonds6

About methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate

methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate (PubChem CID 10601277) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate
PubChem CID10601277
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Namemethyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccccc2N(C)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C32H34N2O3/c1-34(27-13-11-26(12-14-27)32-18-21-15-22(19-32)17-23(16-21)20-32)29-6-4-3-5-28(29)33-30(35)24-7-9-25(10-8-24)31(36)37-2/h3-14,21-23H,15-20H2,1-2H3,(H,33,35)
InChIKeyUFEAKOMBYQPLNG-UHFFFAOYSA-N
XLogP6.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate
CID 10789459
methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate
CID 10446600
methyl 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylate
CID 155134582
methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate
CID 155696969
methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate
CID 155134704
methyl 3-[(4-methoxycarbonylbenzoyl)amino]-4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoate
CID 10649845
methyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate
CID 155133737
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
N-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 126031363
methyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate
CID 155697201
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate (CID 10601277) is methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccccc2N(C)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate?
The InChIKey is UFEAKOMBYQPLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-34(27-13-11-26(12-14-27)32-18-21-15-22(19-32)17-23(16-21)20-32)29-6-4-3-5-28(29)33-30(35)24-7-9-25(10-8-24)31(36)37-2/h3-14,21-23H,15-20H2,1-2H3,(H,33,35).
What are the key properties of methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate?
methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate has a molecular weight of 494.64 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 10601277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).