methyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate

C29H32N2O3 — CID 155133671

IUPACmethyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1Nc1ccc(N(C)c2ccc(C3CC4CCC3C4)cc2)cc1
InChIInChI=1S/C29H32N2O3/c1-31(23-10-6-20(7-11-23)26-17-19-4-5-21(26)16-19)24-12-8-22(9-13-24)30-28-15-14-25(33-2)18-27(28)29(32)34-3/h6-15,18-19,21,26,30H,4-5,16-17H2,1-3H3
InChIKeyMVNJGKWXDLWAME-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.90
Rot. Bonds7

About methyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate

methyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate (PubChem CID 155133671) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is methyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate
PubChem CID155133671
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Namemethyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1Nc1ccc(N(C)c2ccc(C3CC4CCC3C4)cc2)cc1
InChIInChI=1S/C29H32N2O3/c1-31(23-10-6-20(7-11-23)26-17-19-4-5-21(26)16-19)24-12-8-22(9-13-24)30-28-15-14-25(33-2)18-27(28)29(32)34-3/h6-15,18-19,21,26,30H,4-5,16-17H2,1-3H3
InChIKeyMVNJGKWXDLWAME-UHFFFAOYSA-N
XLogP6.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate with MolForge

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Related Compounds

methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate
CID 155134605
2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid
CID 155133542
(1R,2R,4S)-2-(4-methoxyphenyl)bicyclo[2.2.1]heptane
CID 101158229
methyl 5-amino-2-(4-methoxyanilino)benzoate
CID 21438625
2-bicyclo[2.2.1]heptanyl-(2,5-dimethoxyphenyl)methanone
CID 61364147
methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate
CID 155133854
(1R,2R)-N-(4-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939210
5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid
CID 155134478
[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methoxyphenyl] N-phenylcarbamate
CID 11911613
methyl 2-(2-bicyclo[2.2.1]heptanylamino)-5-chlorobenzoate
CID 63428139
ethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate
CID 146325411
6-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]phenoxy]-5-fluoro-N,N-dimethylpyridine-3-carboxamide
CID 150923849

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate?
The IUPAC name of methyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate (CID 155133671) is methyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate.
What is the SMILES notation for methyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate?
The canonical SMILES for methyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate is COC(=O)c1cc(OC)ccc1Nc1ccc(N(C)c2ccc(C3CC4CCC3C4)cc2)cc1.
What is the InChIKey of methyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate?
The InChIKey is MVNJGKWXDLWAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-31(23-10-6-20(7-11-23)26-17-19-4-5-21(26)16-19)24-12-8-22(9-13-24)30-28-15-14-25(33-2)18-27(28)29(32)34-3/h6-15,18-19,21,26,30H,4-5,16-17H2,1-3H3.
What are the key properties of methyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate?
methyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate has a molecular weight of 456.59 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate is sourced from PubChem (CID 155133671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).