N-[(2E)-2-[(4Z)-6-(5-fluoro-2-methylphenyl)-2-methyl-4-[(methylideneamino)methylidene]-3-pyridinylidene]ethyl]pent-1-en-2-amine

C22H26FN3 — CID 129170069

IUPACN-[(2E)-2-[(4Z)-6-(5-fluoro-2-methylphenyl)-2-methyl-4-[(methylideneamino)methylidene]-3-pyridinylidene]ethyl]pent-1-en-2-amine
SMILESC=N/C=c1/cc(-c2cc(F)ccc2C)nc(C)/c1=C/CNC(=C)CCC
InChIInChI=1S/C22H26FN3/c1-6-7-16(3)25-11-10-20-17(4)26-22(12-18(20)14-24-5)21-13-19(23)9-8-15(21)2/h8-10,12-14,25H,3,5-7,11H2,1-2,4H3/b18-14-,20-10-
InChIKeyVGRLBYBOINKPNX-HXBCYEBISA-N
MW351.47 g/mol
LogP3.63
Rot. Bonds7

About N-[(2E)-2-[(4Z)-6-(5-fluoro-2-methylphenyl)-2-methyl-4-[(methylideneamino)methylidene]-3-pyridinylidene]ethyl]pent-1-en-2-amine

N-[(2E)-2-[(4Z)-6-(5-fluoro-2-methylphenyl)-2-methyl-4-[(methylideneamino)methylidene]-3-pyridinylidene]ethyl]pent-1-en-2-amine (PubChem CID 129170069) has the molecular formula C22H26FN3 and a molecular weight of 351.47 g/mol. Its IUPAC name is N-[(2E)-2-[(4Z)-6-(5-fluoro-2-methylphenyl)-2-methyl-4-[(methylideneamino)methylidene]-3-pyridinylidene]ethyl]pent-1-en-2-amine.

Molecular Properties

Compound NameN-[(2E)-2-[(4Z)-6-(5-fluoro-2-methylphenyl)-2-methyl-4-[(methylideneamino)methylidene]-3-pyridinylidene]ethyl]pent-1-en-2-amine
PubChem CID129170069
Molecular FormulaC22H26FN3
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC NameN-[(2E)-2-[(4Z)-6-(5-fluoro-2-methylphenyl)-2-methyl-4-[(methylideneamino)methylidene]-3-pyridinylidene]ethyl]pent-1-en-2-amine
SMILESC=N/C=c1/cc(-c2cc(F)ccc2C)nc(C)/c1=C/CNC(=C)CCC
InChIInChI=1S/C22H26FN3/c1-6-7-16(3)25-11-10-20-17(4)26-22(12-18(20)14-24-5)21-13-19(23)9-8-15(21)2/h8-10,12-14,25H,3,5-7,11H2,1-2,4H3/b18-14-,20-10-
InChIKeyVGRLBYBOINKPNX-HXBCYEBISA-N
XLogP3.63
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-[(4Z)-6-(5-fluoro-2-methylphenyl)-2-methyl-4-[(methylideneamino)methylidene]-3-pyridinylidene]ethyl]pent-1-en-2-amine?
The IUPAC name of N-[(2E)-2-[(4Z)-6-(5-fluoro-2-methylphenyl)-2-methyl-4-[(methylideneamino)methylidene]-3-pyridinylidene]ethyl]pent-1-en-2-amine (CID 129170069) is N-[(2E)-2-[(4Z)-6-(5-fluoro-2-methylphenyl)-2-methyl-4-[(methylideneamino)methylidene]-3-pyridinylidene]ethyl]pent-1-en-2-amine.
What is the SMILES notation for N-[(2E)-2-[(4Z)-6-(5-fluoro-2-methylphenyl)-2-methyl-4-[(methylideneamino)methylidene]-3-pyridinylidene]ethyl]pent-1-en-2-amine?
The canonical SMILES for N-[(2E)-2-[(4Z)-6-(5-fluoro-2-methylphenyl)-2-methyl-4-[(methylideneamino)methylidene]-3-pyridinylidene]ethyl]pent-1-en-2-amine is C=N/C=c1/cc(-c2cc(F)ccc2C)nc(C)/c1=C/CNC(=C)CCC.
What is the InChIKey of N-[(2E)-2-[(4Z)-6-(5-fluoro-2-methylphenyl)-2-methyl-4-[(methylideneamino)methylidene]-3-pyridinylidene]ethyl]pent-1-en-2-amine?
The InChIKey is VGRLBYBOINKPNX-HXBCYEBISA-N. The full InChI is InChI=1S/C22H26FN3/c1-6-7-16(3)25-11-10-20-17(4)26-22(12-18(20)14-24-5)21-13-19(23)9-8-15(21)2/h8-10,12-14,25H,3,5-7,11H2,1-2,4H3/b18-14-,20-10-.
What are the key properties of N-[(2E)-2-[(4Z)-6-(5-fluoro-2-methylphenyl)-2-methyl-4-[(methylideneamino)methylidene]-3-pyridinylidene]ethyl]pent-1-en-2-amine?
N-[(2E)-2-[(4Z)-6-(5-fluoro-2-methylphenyl)-2-methyl-4-[(methylideneamino)methylidene]-3-pyridinylidene]ethyl]pent-1-en-2-amine has a molecular weight of 351.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-[(4Z)-6-(5-fluoro-2-methylphenyl)-2-methyl-4-[(methylideneamino)methylidene]-3-pyridinylidene]ethyl]pent-1-en-2-amine is sourced from PubChem (CID 129170069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).