N,6-diethyl-3-[C-[2-fluoro-4-(6-fluoro-2,3,4-trimethylphenyl)phenyl]-N-methylcarbonimidoyl]-N,2-dimethylnon-1-en-4-amine

C32H46F2N2 — CID 134189180

IUPACN,6-diethyl-3-[C-[2-fluoro-4-(6-fluoro-2,3,4-trimethylphenyl)phenyl]-N-methylcarbonimidoyl]-N,2-dimethylnon-1-en-4-amine
SMILESC=C(C)C(/C(=N\C)c1ccc(-c2c(F)cc(C)c(C)c2C)cc1F)C(CC(CC)CCC)N(C)CC
InChIInChI=1S/C32H46F2N2/c1-11-14-24(12-2)18-29(36(10)13-3)30(20(4)5)32(35-9)26-16-15-25(19-27(26)33)31-23(8)22(7)21(6)17-28(31)34/h15-17,19,24,29-30H,4,11-14,18H2,1-3,5-10H3/b35-32-
InChIKeyCWIXEWPPDBCNGS-JCUPVDEDSA-N
MW496.73 g/mol
LogP8.70
Rot. Bonds12

About N,6-diethyl-3-[C-[2-fluoro-4-(6-fluoro-2,3,4-trimethylphenyl)phenyl]-N-methylcarbonimidoyl]-N,2-dimethylnon-1-en-4-amine

N,6-diethyl-3-[C-[2-fluoro-4-(6-fluoro-2,3,4-trimethylphenyl)phenyl]-N-methylcarbonimidoyl]-N,2-dimethylnon-1-en-4-amine (PubChem CID 134189180) has the molecular formula C32H46F2N2 and a molecular weight of 496.73 g/mol. Its IUPAC name is N,6-diethyl-3-[C-[2-fluoro-4-(6-fluoro-2,3,4-trimethylphenyl)phenyl]-N-methylcarbonimidoyl]-N,2-dimethylnon-1-en-4-amine.

Molecular Properties

Compound NameN,6-diethyl-3-[C-[2-fluoro-4-(6-fluoro-2,3,4-trimethylphenyl)phenyl]-N-methylcarbonimidoyl]-N,2-dimethylnon-1-en-4-amine
PubChem CID134189180
Molecular FormulaC32H46F2N2
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC NameN,6-diethyl-3-[C-[2-fluoro-4-(6-fluoro-2,3,4-trimethylphenyl)phenyl]-N-methylcarbonimidoyl]-N,2-dimethylnon-1-en-4-amine
SMILESC=C(C)C(/C(=N\C)c1ccc(-c2c(F)cc(C)c(C)c2C)cc1F)C(CC(CC)CCC)N(C)CC
InChIInChI=1S/C32H46F2N2/c1-11-14-24(12-2)18-29(36(10)13-3)30(20(4)5)32(35-9)26-16-15-25(19-27(26)33)31-23(8)22(7)21(6)17-28(31)34/h15-17,19,24,29-30H,4,11-14,18H2,1-3,5-10H3/b35-32-
InChIKeyCWIXEWPPDBCNGS-JCUPVDEDSA-N
XLogP8.70
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,6-diethyl-3-[C-[2-fluoro-4-(6-fluoro-2,3,4-trimethylphenyl)phenyl]-N-methylcarbonimidoyl]-N,2-dimethylnon-1-en-4-amine?
The IUPAC name of N,6-diethyl-3-[C-[2-fluoro-4-(6-fluoro-2,3,4-trimethylphenyl)phenyl]-N-methylcarbonimidoyl]-N,2-dimethylnon-1-en-4-amine (CID 134189180) is N,6-diethyl-3-[C-[2-fluoro-4-(6-fluoro-2,3,4-trimethylphenyl)phenyl]-N-methylcarbonimidoyl]-N,2-dimethylnon-1-en-4-amine.
What is the SMILES notation for N,6-diethyl-3-[C-[2-fluoro-4-(6-fluoro-2,3,4-trimethylphenyl)phenyl]-N-methylcarbonimidoyl]-N,2-dimethylnon-1-en-4-amine?
The canonical SMILES for N,6-diethyl-3-[C-[2-fluoro-4-(6-fluoro-2,3,4-trimethylphenyl)phenyl]-N-methylcarbonimidoyl]-N,2-dimethylnon-1-en-4-amine is C=C(C)C(/C(=N\C)c1ccc(-c2c(F)cc(C)c(C)c2C)cc1F)C(CC(CC)CCC)N(C)CC.
What is the InChIKey of N,6-diethyl-3-[C-[2-fluoro-4-(6-fluoro-2,3,4-trimethylphenyl)phenyl]-N-methylcarbonimidoyl]-N,2-dimethylnon-1-en-4-amine?
The InChIKey is CWIXEWPPDBCNGS-JCUPVDEDSA-N. The full InChI is InChI=1S/C32H46F2N2/c1-11-14-24(12-2)18-29(36(10)13-3)30(20(4)5)32(35-9)26-16-15-25(19-27(26)33)31-23(8)22(7)21(6)17-28(31)34/h15-17,19,24,29-30H,4,11-14,18H2,1-3,5-10H3/b35-32-.
What are the key properties of N,6-diethyl-3-[C-[2-fluoro-4-(6-fluoro-2,3,4-trimethylphenyl)phenyl]-N-methylcarbonimidoyl]-N,2-dimethylnon-1-en-4-amine?
N,6-diethyl-3-[C-[2-fluoro-4-(6-fluoro-2,3,4-trimethylphenyl)phenyl]-N-methylcarbonimidoyl]-N,2-dimethylnon-1-en-4-amine has a molecular weight of 496.73 g/mol, XLogP of 8.70, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-diethyl-3-[C-[2-fluoro-4-(6-fluoro-2,3,4-trimethylphenyl)phenyl]-N-methylcarbonimidoyl]-N,2-dimethylnon-1-en-4-amine is sourced from PubChem (CID 134189180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).