methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate

C32H35BrN2O3 — CID 155696969

IUPACmethyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(C(=O)Nc2ccc(C34CC(C)CC(CC(C)C3)C4)cc2Br)cc1
InChIInChI=1S/C32H35BrN2O3/c1-20-14-22-15-21(2)18-32(17-20,19-22)24-10-13-29(27(33)16-24)35-30(36)23-8-11-25(12-9-23)34-28-7-5-4-6-26(28)31(37)38-3/h4-13,16,20-22,34H,14-15,17-19H2,1-3H3,(H,35,36)
InChIKeyYUKGJVHGZWYCAX-UHFFFAOYSA-N
MW575.55 g/mol
LogP8.34
Rot. Bonds6

About methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate

methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate (PubChem CID 155696969) has the molecular formula C32H35BrN2O3 and a molecular weight of 575.55 g/mol. Its IUPAC name is methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate
PubChem CID155696969
Molecular FormulaC32H35BrN2O3
Molecular Weight575.55 g/mol
Exact Mass574.18
IUPAC Namemethyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(C(=O)Nc2ccc(C34CC(C)CC(CC(C)C3)C4)cc2Br)cc1
InChIInChI=1S/C32H35BrN2O3/c1-20-14-22-15-21(2)18-32(17-20,19-22)24-10-13-29(27(33)16-24)35-30(36)23-8-11-25(12-9-23)34-28-7-5-4-6-26(28)31(37)38-3/h4-13,16,20-22,34H,14-15,17-19H2,1-3H3,(H,35,36)
InChIKeyYUKGJVHGZWYCAX-UHFFFAOYSA-N
XLogP8.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.55
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate with MolForge

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Related Compounds

methyl 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylate
CID 155134582
methyl 2-(4-benzamidoanilino)benzoate
CID 112988422
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]benzoate
CID 1226570
methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate
CID 10601277
methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155133693
2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid
CID 155134808
2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide
CID 155134077
methyl 2-[3-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]benzoate
CID 155697048
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
methyl 2-(4-acetamidoanilino)benzoate
CID 112988409
methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155134560
N-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide
CID 91679526

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate?
The IUPAC name of methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate (CID 155696969) is methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate.
What is the SMILES notation for methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate?
The canonical SMILES for methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate is COC(=O)c1ccccc1Nc1ccc(C(=O)Nc2ccc(C34CC(C)CC(CC(C)C3)C4)cc2Br)cc1.
What is the InChIKey of methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate?
The InChIKey is YUKGJVHGZWYCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BrN2O3/c1-20-14-22-15-21(2)18-32(17-20,19-22)24-10-13-29(27(33)16-24)35-30(36)23-8-11-25(12-9-23)34-28-7-5-4-6-26(28)31(37)38-3/h4-13,16,20-22,34H,14-15,17-19H2,1-3H3,(H,35,36).
What are the key properties of methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate?
methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate has a molecular weight of 575.55 g/mol, XLogP of 8.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate is sourced from PubChem (CID 155696969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).