(5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine

C23H32FN3 — CID 137483452

IUPAC(5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine
SMILESC=C(NC)C(=C)C(/C=C(/C)NN=C1CCC(C)(C)CC1)c1cccc(F)c1
InChIInChI=1S/C23H32FN3/c1-16(26-27-21-10-12-23(4,5)13-11-21)14-22(17(2)18(3)25-6)19-8-7-9-20(24)15-19/h7-9,14-15,22,25-26H,2-3,10-13H2,1,4-6H3/b16-14-
InChIKeyUKAMUIPEHXBKPJ-PEZBUJJGSA-N
MW369.53 g/mol
LogP5.65
Rot. Bonds7

About (5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine

(5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine (PubChem CID 137483452) has the molecular formula C23H32FN3 and a molecular weight of 369.53 g/mol. Its IUPAC name is (5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine.

Molecular Properties

Compound Name(5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine
PubChem CID137483452
Molecular FormulaC23H32FN3
Molecular Weight369.53 g/mol
Exact Mass369.26
IUPAC Name(5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine
SMILESC=C(NC)C(=C)C(/C=C(/C)NN=C1CCC(C)(C)CC1)c1cccc(F)c1
InChIInChI=1S/C23H32FN3/c1-16(26-27-21-10-12-23(4,5)13-11-21)14-22(17(2)18(3)25-6)19-8-7-9-20(24)15-19/h7-9,14-15,22,25-26H,2-3,10-13H2,1,4-6H3/b16-14-
InChIKeyUKAMUIPEHXBKPJ-PEZBUJJGSA-N
XLogP5.65
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine?
The IUPAC name of (5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine (CID 137483452) is (5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine.
What is the SMILES notation for (5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine?
The canonical SMILES for (5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine is C=C(NC)C(=C)C(/C=C(/C)NN=C1CCC(C)(C)CC1)c1cccc(F)c1.
What is the InChIKey of (5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine?
The InChIKey is UKAMUIPEHXBKPJ-PEZBUJJGSA-N. The full InChI is InChI=1S/C23H32FN3/c1-16(26-27-21-10-12-23(4,5)13-11-21)14-22(17(2)18(3)25-6)19-8-7-9-20(24)15-19/h7-9,14-15,22,25-26H,2-3,10-13H2,1,4-6H3/b16-14-.
What are the key properties of (5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine?
(5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine has a molecular weight of 369.53 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine is sourced from PubChem (CID 137483452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).