methyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate

C35H42N2O2 — CID 155697201

IUPACmethyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ccc(N(C)c2ccc(C34CCC5CC(C)(CC(C)(C5)C3)C4)cc2)cc1
InChIInChI=1S/C35H42N2O2/c1-33-20-25-18-19-35(23-33,24-34(2,21-25)22-33)26-10-12-27(13-11-26)36(3)28-14-16-29(17-15-28)37(4)31-9-7-6-8-30(31)32(38)39-5/h6-17,25H,18-24H2,1-5H3
InChIKeyPKUWALSXORZTHL-UHFFFAOYSA-N
MW522.73 g/mol
LogP8.65
Rot. Bonds6

About methyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate

methyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate (PubChem CID 155697201) has the molecular formula C35H42N2O2 and a molecular weight of 522.73 g/mol. Its IUPAC name is methyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate
PubChem CID155697201
Molecular FormulaC35H42N2O2
Molecular Weight522.73 g/mol
Exact Mass522.32
IUPAC Namemethyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ccc(N(C)c2ccc(C34CCC5CC(C)(CC(C)(C5)C3)C4)cc2)cc1
InChIInChI=1S/C35H42N2O2/c1-33-20-25-18-19-35(23-33,24-34(2,21-25)22-33)26-10-12-27(13-11-26)36(3)28-14-16-29(17-15-28)37(4)31-9-7-6-8-30(31)32(38)39-5/h6-17,25H,18-24H2,1-5H3
InChIKeyPKUWALSXORZTHL-UHFFFAOYSA-N
XLogP8.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate
CID 10601277
methyl 2-[(4-hydroxycyclohexyl)-methylamino]benzoate
CID 117029658
methyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate
CID 70202731
methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate
CID 117028824
methyl 2-[(2,5-dioxopyrrolidin-3-yl)-methylamino]benzoate
CID 62026931
methyl 2-[cyclopropylcarbamoyl(methyl)amino]benzoate
CID 62700811
2-[4-[4-(3,5-dimethyl-1-adamantyl)anilino]anilino]benzoic acid
CID 155133863
methyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate
CID 155697039
dimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate
CID 164557361
methyl 2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoate
CID 43409538
methyl 2-[3-cyclopentylpropanoyl(methyl)amino]benzoate
CID 43409536
methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride
CID 171196927

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate?
The IUPAC name of methyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate (CID 155697201) is methyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate.
What is the SMILES notation for methyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate?
The canonical SMILES for methyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate is COC(=O)c1ccccc1N(C)c1ccc(N(C)c2ccc(C34CCC5CC(C)(CC(C)(C5)C3)C4)cc2)cc1.
What is the InChIKey of methyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate?
The InChIKey is PKUWALSXORZTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O2/c1-33-20-25-18-19-35(23-33,24-34(2,21-25)22-33)26-10-12-27(13-11-26)36(3)28-14-16-29(17-15-28)37(4)31-9-7-6-8-30(31)32(38)39-5/h6-17,25H,18-24H2,1-5H3.
What are the key properties of methyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate?
methyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate has a molecular weight of 522.73 g/mol, XLogP of 8.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(1,8-dimethyl-3-tricyclo[4.3.1.13,8]undecanyl)-N-methylanilino]-N-methylanilino]benzoate is sourced from PubChem (CID 155697201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).