2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride

C30H39Cl2F2N3O — CID 3042849

IUPAC2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride
SMILESCc1cccc(C)c1NC(=O)CN(C)CCN(C)CCCC(c1ccc(F)cc1)c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C30H37F2N3O.2ClH/c1-22-7-5-8-23(2)30(22)33-29(36)21-35(4)20-19-34(3)18-6-9-28(24-10-14-26(31)15-11-24)25-12-16-27(32)17-13-25;;/h5,7-8,10-17,28H,6,9,18-21H2,1-4H3,(H,33,36);2*1H
InChIKeyZFNSDSGYBFWBSB-UHFFFAOYSA-N
MW566.56 g/mol
LogP6.84
Rot. Bonds12

About 2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride

2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride (PubChem CID 3042849) has the molecular formula C30H39Cl2F2N3O and a molecular weight of 566.56 g/mol. Its IUPAC name is 2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride
PubChem CID3042849
Molecular FormulaC30H39Cl2F2N3O
Molecular Weight566.56 g/mol
Exact Mass565.24
IUPAC Name2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride
SMILESCc1cccc(C)c1NC(=O)CN(C)CCN(C)CCCC(c1ccc(F)cc1)c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C30H37F2N3O.2ClH/c1-22-7-5-8-23(2)30(22)33-29(36)21-35(4)20-19-34(3)18-6-9-28(24-10-14-26(31)15-11-24)25-12-16-27(32)17-13-25;;/h5,7-8,10-17,28H,6,9,18-21H2,1-4H3,(H,33,36);2*1H
InChIKeyZFNSDSGYBFWBSB-UHFFFAOYSA-N
XLogP6.84
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dimethylphenyl)-2-[methyl-[3-(methylamino)propyl]amino]acetamide
CID 18005848
N-(2,6-dimethylphenyl)-2-[[2-[(4-fluorophenyl)methyl-methylamino]acetyl]amino]acetamide
CID 9251811
2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 110898244
3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911846
N-(2,6-dimethylphenyl)-2-[2-(2-fluorophenoxy)ethyl-methylamino]acetamide
CID 9222182
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133961
2-[(4-bromophenyl)methyl-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 9221968
2-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 113164396
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 27243408
N-(2,6-dimethylphenyl)-2-[methyl-[3-(3-methylphenoxy)propyl]amino]acetamide
CID 8793773
N-(2,6-difluorophenyl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 2451655
1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride
CID 70417584

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride?
The IUPAC name of 2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride (CID 3042849) is 2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride.
What is the SMILES notation for 2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride?
The canonical SMILES for 2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride is Cc1cccc(C)c1NC(=O)CN(C)CCN(C)CCCC(c1ccc(F)cc1)c1ccc(F)cc1.Cl.Cl.
What is the InChIKey of 2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride?
The InChIKey is ZFNSDSGYBFWBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N3O.2ClH/c1-22-7-5-8-23(2)30(22)33-29(36)21-35(4)20-19-34(3)18-6-9-28(24-10-14-26(31)15-11-24)25-12-16-27(32)17-13-25;;/h5,7-8,10-17,28H,6,9,18-21H2,1-4H3,(H,33,36);2*1H.
What are the key properties of 2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride?
2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride has a molecular weight of 566.56 g/mol, XLogP of 6.84, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride is sourced from PubChem (CID 3042849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).