2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide

C31H35N3O — CID 155134077

IUPAC2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1Nc1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C31H35N3O/c1-2-32-30(35)28-5-3-4-6-29(28)34-27-13-11-26(12-14-27)33-25-9-7-24(8-10-25)31-18-21-15-22(19-31)17-23(16-21)20-31/h3-14,21-23,33-34H,2,15-20H2,1H3,(H,32,35)
InChIKeyNEIBQJKHLQHSOR-UHFFFAOYSA-N
MW465.64 g/mol
LogP7.39
Rot. Bonds7

About 2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide

2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide (PubChem CID 155134077) has the molecular formula C31H35N3O and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide.

Molecular Properties

Compound Name2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide
PubChem CID155134077
Molecular FormulaC31H35N3O
Molecular Weight465.64 g/mol
Exact Mass465.28
IUPAC Name2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1Nc1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C31H35N3O/c1-2-32-30(35)28-5-3-4-6-29(28)34-27-13-11-26(12-14-27)33-25-9-7-24(8-10-25)31-18-21-15-22(19-31)17-23(16-21)20-31/h3-14,21-23,33-34H,2,15-20H2,1H3,(H,32,35)
InChIKeyNEIBQJKHLQHSOR-UHFFFAOYSA-N
XLogP7.39
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid
CID 155133571
2-[4-[4-(3,5-dimethyl-1-adamantyl)anilino]anilino]benzoic acid
CID 155133863
2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid
CID 155133809
2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid
CID 155134122
methyl 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylate
CID 155134582
4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine
CID 4764062
methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate
CID 155696969
methyl 2-[4-[4-(1-adamantyl)-N-methylanilino]anilino]-4-(3-methoxypropanoylamino)benzoate
CID 155133737
(2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid
CID 142760052
N-ethyl-2-(propan-2-ylamino)benzamide
CID 63107552
3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid
CID 155133864
2-anilino-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 111445640

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide?
The IUPAC name of 2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide (CID 155134077) is 2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide.
What is the SMILES notation for 2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide?
The canonical SMILES for 2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide is CCNC(=O)c1ccccc1Nc1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of 2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide?
The InChIKey is NEIBQJKHLQHSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O/c1-2-32-30(35)28-5-3-4-6-29(28)34-27-13-11-26(12-14-27)33-25-9-7-24(8-10-25)31-18-21-15-22(19-31)17-23(16-21)20-31/h3-14,21-23,33-34H,2,15-20H2,1H3,(H,32,35).
What are the key properties of 2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide?
2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide has a molecular weight of 465.64 g/mol, XLogP of 7.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide is sourced from PubChem (CID 155134077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).