5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile

C25H30Cl2N2 — CID 21181805

IUPAC5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile
SMILESCCC(CCC(C#N)(c1c(Cl)cccc1Cl)C1CCC1)N(C)Cc1ccccc1
InChIInChI=1S/C25H30Cl2N2/c1-3-21(29(2)17-19-9-5-4-6-10-19)15-16-25(18-28,20-11-7-12-20)24-22(26)13-8-14-23(24)27/h4-6,8-10,13-14,20-21H,3,7,11-12,15-17H2,1-2H3
InChIKeyCIYLREXIEQPVKO-UHFFFAOYSA-N
MW429.44 g/mol
LogP7.25
Rot. Bonds9

About 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile

5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile (PubChem CID 21181805) has the molecular formula C25H30Cl2N2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile
PubChem CID21181805
Molecular FormulaC25H30Cl2N2
Molecular Weight429.44 g/mol
Exact Mass428.18
IUPAC Name5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile
SMILESCCC(CCC(C#N)(c1c(Cl)cccc1Cl)C1CCC1)N(C)Cc1ccccc1
InChIInChI=1S/C25H30Cl2N2/c1-3-21(29(2)17-19-9-5-4-6-10-19)15-16-25(18-28,20-11-7-12-20)24-22(26)13-8-14-23(24)27/h4-6,8-10,13-14,20-21H,3,7,11-12,15-17H2,1-2H3
InChIKeyCIYLREXIEQPVKO-UHFFFAOYSA-N
XLogP7.25
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile
CID 21181544
5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile
CID 21181512
5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile
CID 21181361
5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile
CID 21181340
5-[benzyl(methyl)amino]-2-(2,6-dichlorophenyl)-2-propan-2-ylheptanenitrile
CID 21181465
5-[benzyl(methyl)amino]-2-cyclopropyl-2-(4-fluorophenyl)heptanenitrile
CID 21181243
5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile
CID 21181114
5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile
CID 21181374
2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181827
5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile
CID 154428299
2-cyclopentyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181788
2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181502

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile?
The IUPAC name of 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile (CID 21181805) is 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile.
What is the SMILES notation for 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile?
The canonical SMILES for 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile is CCC(CCC(C#N)(c1c(Cl)cccc1Cl)C1CCC1)N(C)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile?
The InChIKey is CIYLREXIEQPVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2/c1-3-21(29(2)17-19-9-5-4-6-10-19)15-16-25(18-28,20-11-7-12-20)24-22(26)13-8-14-23(24)27/h4-6,8-10,13-14,20-21H,3,7,11-12,15-17H2,1-2H3.
What are the key properties of 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile?
5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile has a molecular weight of 429.44 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile is sourced from PubChem (CID 21181805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).