methyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate

C35H41N3O4 — CID 155133737

IUPACmethyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate
SMILESCOCCC(=O)Nc1ccc(C(=O)OC)c(Nc2ccc(N(C)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)c1
InChIInChI=1S/C35H41N3O4/c1-38(29-9-4-26(5-10-29)35-20-23-16-24(21-35)18-25(17-23)22-35)30-11-6-27(7-12-30)36-32-19-28(37-33(39)14-15-41-2)8-13-31(32)34(40)42-3/h4-13,19,23-25,36H,14-18,20-22H2,1-3H3,(H,37,39)
InChIKeyJWQBXZDTBGQGFH-UHFFFAOYSA-N
MW567.73 g/mol
LogP7.43
Rot. Bonds10

About methyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate

methyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate (PubChem CID 155133737) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is methyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate
PubChem CID155133737
Molecular FormulaC35H41N3O4
Molecular Weight567.73 g/mol
Exact Mass567.31
IUPAC Namemethyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate
SMILESCOCCC(=O)Nc1ccc(C(=O)OC)c(Nc2ccc(N(C)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)c1
InChIInChI=1S/C35H41N3O4/c1-38(29-9-4-26(5-10-29)35-20-23-16-24(21-35)18-25(17-23)22-35)30-11-6-27(7-12-30)36-32-19-28(37-33(39)14-15-41-2)8-13-31(32)34(40)42-3/h4-13,19,23-25,36H,14-18,20-22H2,1-3H3,(H,37,39)
InChIKeyJWQBXZDTBGQGFH-UHFFFAOYSA-N
XLogP7.43
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid
CID 155134122
methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate
CID 10601277
2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide
CID 155134077
methyl 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylate
CID 155134582
N-[4-(1-adamantyl)phenyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 51113796
4-N-[4-(1-adamantyl)phenyl]-4-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 155134191
methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate
CID 155696969
1-[4-(3-methoxypropanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557940
N-[4-(1-adamantyl)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034706
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 2974731
methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155134560
3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide
CID 176780614

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate?
The IUPAC name of methyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate (CID 155133737) is methyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate.
What is the SMILES notation for methyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate?
The canonical SMILES for methyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate is COCCC(=O)Nc1ccc(C(=O)OC)c(Nc2ccc(N(C)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)c1.
What is the InChIKey of methyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate?
The InChIKey is JWQBXZDTBGQGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-38(29-9-4-26(5-10-29)35-20-23-16-24(21-35)18-25(17-23)22-35)30-11-6-27(7-12-30)36-32-19-28(37-33(39)14-15-41-2)8-13-31(32)34(40)42-3/h4-13,19,23-25,36H,14-18,20-22H2,1-3H3,(H,37,39).
What are the key properties of methyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate?
methyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate has a molecular weight of 567.73 g/mol, XLogP of 7.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate is sourced from PubChem (CID 155133737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).