[4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone

C47H46N2O2 — CID 139795139

IUPAC[4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone
SMILESCCC(c1ccc(C(=O)c2ccc(C(C)c3ccc(C)cc3N)cc2)cc1)c1ccc(C(=O)c2ccc(C(C)c3ccc(C)cc3N)cc2)cc1
InChIInChI=1S/C47H46N2O2/c1-6-41(35-13-21-39(22-14-35)46(50)37-17-9-33(10-18-37)31(4)42-25-7-29(2)27-44(42)48)36-15-23-40(24-16-36)47(51)38-19-11-34(12-20-38)32(5)43-26-8-30(3)28-45(43)49/h7-28,31-32,41H,6,48-49H2,1-5H3
InChIKeyIYDLAADDLRKOFM-UHFFFAOYSA-N
MW670.90 g/mol
LogP10.78
Rot. Bonds11

About [4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone

[4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone (PubChem CID 139795139) has the molecular formula C47H46N2O2 and a molecular weight of 670.90 g/mol. Its IUPAC name is [4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone
PubChem CID139795139
Molecular FormulaC47H46N2O2
Molecular Weight670.90 g/mol
Exact Mass670.36
IUPAC Name[4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone
SMILESCCC(c1ccc(C(=O)c2ccc(C(C)c3ccc(C)cc3N)cc2)cc1)c1ccc(C(=O)c2ccc(C(C)c3ccc(C)cc3N)cc2)cc1
InChIInChI=1S/C47H46N2O2/c1-6-41(35-13-21-39(22-14-35)46(50)37-17-9-33(10-18-37)31(4)42-25-7-29(2)27-44(42)48)36-15-23-40(24-16-36)47(51)38-19-11-34(12-20-38)32(5)43-26-8-30(3)28-45(43)49/h7-28,31-32,41H,6,48-49H2,1-5H3
InChIKeyIYDLAADDLRKOFM-UHFFFAOYSA-N
XLogP10.78
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone with MolForge

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Related Compounds

2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline
CID 139795140
4-methyl-2-[1-(4-methylphenyl)ethyl]aniline
CID 86084630
(4-aminophenyl)-[4-(1-phenylethyl)phenyl]methanone
CID 19939681
4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586554
3-(2-amino-4-methylphenyl)sulfanylbutanoic acid
CID 14264292
ethane;5-methyl-2-propan-2-ylaniline
CID 142850696
2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345153
(4-aminophenyl)-(2-ethylsulfanyl-5-methylphenyl)methanone
CID 82264961
(4-butan-2-ylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337814
1-(2-amino-4-methylphenyl)-2,2-dimethylpropan-1-ol
CID 105447479
2-butan-2-ylaniline;4-methylbenzoic acid
CID 142993926
(2,4-dimethylphenyl)-(4-propan-2-ylphenyl)methanone
CID 43337891

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone?
The IUPAC name of [4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone (CID 139795139) is [4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone.
What is the SMILES notation for [4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone?
The canonical SMILES for [4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone is CCC(c1ccc(C(=O)c2ccc(C(C)c3ccc(C)cc3N)cc2)cc1)c1ccc(C(=O)c2ccc(C(C)c3ccc(C)cc3N)cc2)cc1.
What is the InChIKey of [4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone?
The InChIKey is IYDLAADDLRKOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N2O2/c1-6-41(35-13-21-39(22-14-35)46(50)37-17-9-33(10-18-37)31(4)42-25-7-29(2)27-44(42)48)36-15-23-40(24-16-36)47(51)38-19-11-34(12-20-38)32(5)43-26-8-30(3)28-45(43)49/h7-28,31-32,41H,6,48-49H2,1-5H3.
What are the key properties of [4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone?
[4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone has a molecular weight of 670.90 g/mol, XLogP of 10.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone is sourced from PubChem (CID 139795139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).