N-[3-ethenyl-1-ethyl-5-[(2-fluoro-4-methylphenyl)methyl]-6-methylidene-2-pyridinyl]-N'-heptan-4-ylethanimidamide

C27H38FN3 — CID 142161164

IUPACN-[3-ethenyl-1-ethyl-5-[(2-fluoro-4-methylphenyl)methyl]-6-methylidene-2-pyridinyl]-N'-heptan-4-ylethanimidamide
SMILESC=CC1=C(N/C(C)=N/C(CCC)CCC)N(CC)C(=C)C(Cc2ccc(C)cc2F)=C1
InChIInChI=1S/C27H38FN3/c1-8-12-25(13-9-2)29-21(7)30-27-22(10-3)17-24(20(6)31(27)11-4)18-23-15-14-19(5)16-26(23)28/h10,14-17,25H,3,6,8-9,11-13,18H2,1-2,4-5,7H3,(H,29,30)
InChIKeyPQXSZKNSZFKSQD-UHFFFAOYSA-N
MW423.62 g/mol
LogP6.83
Rot. Bonds10

About N-[3-ethenyl-1-ethyl-5-[(2-fluoro-4-methylphenyl)methyl]-6-methylidene-2-pyridinyl]-N'-heptan-4-ylethanimidamide

N-[3-ethenyl-1-ethyl-5-[(2-fluoro-4-methylphenyl)methyl]-6-methylidene-2-pyridinyl]-N'-heptan-4-ylethanimidamide (PubChem CID 142161164) has the molecular formula C27H38FN3 and a molecular weight of 423.62 g/mol. Its IUPAC name is N-[3-ethenyl-1-ethyl-5-[(2-fluoro-4-methylphenyl)methyl]-6-methylidene-2-pyridinyl]-N'-heptan-4-ylethanimidamide.

Molecular Properties

Compound NameN-[3-ethenyl-1-ethyl-5-[(2-fluoro-4-methylphenyl)methyl]-6-methylidene-2-pyridinyl]-N'-heptan-4-ylethanimidamide
PubChem CID142161164
Molecular FormulaC27H38FN3
Molecular Weight423.62 g/mol
Exact Mass423.30
IUPAC NameN-[3-ethenyl-1-ethyl-5-[(2-fluoro-4-methylphenyl)methyl]-6-methylidene-2-pyridinyl]-N'-heptan-4-ylethanimidamide
SMILESC=CC1=C(N/C(C)=N/C(CCC)CCC)N(CC)C(=C)C(Cc2ccc(C)cc2F)=C1
InChIInChI=1S/C27H38FN3/c1-8-12-25(13-9-2)29-21(7)30-27-22(10-3)17-24(20(6)31(27)11-4)18-23-15-14-19(5)16-26(23)28/h10,14-17,25H,3,6,8-9,11-13,18H2,1-2,4-5,7H3,(H,29,30)
InChIKeyPQXSZKNSZFKSQD-UHFFFAOYSA-N
XLogP6.83
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-ethenyl-1-ethyl-5-[(2-fluoro-4-methylphenyl)methyl]-6-methylidene-2-pyridinyl]-N'-heptan-4-ylethanimidamide?
The IUPAC name of N-[3-ethenyl-1-ethyl-5-[(2-fluoro-4-methylphenyl)methyl]-6-methylidene-2-pyridinyl]-N'-heptan-4-ylethanimidamide (CID 142161164) is N-[3-ethenyl-1-ethyl-5-[(2-fluoro-4-methylphenyl)methyl]-6-methylidene-2-pyridinyl]-N'-heptan-4-ylethanimidamide.
What is the SMILES notation for N-[3-ethenyl-1-ethyl-5-[(2-fluoro-4-methylphenyl)methyl]-6-methylidene-2-pyridinyl]-N'-heptan-4-ylethanimidamide?
The canonical SMILES for N-[3-ethenyl-1-ethyl-5-[(2-fluoro-4-methylphenyl)methyl]-6-methylidene-2-pyridinyl]-N'-heptan-4-ylethanimidamide is C=CC1=C(N/C(C)=N/C(CCC)CCC)N(CC)C(=C)C(Cc2ccc(C)cc2F)=C1.
What is the InChIKey of N-[3-ethenyl-1-ethyl-5-[(2-fluoro-4-methylphenyl)methyl]-6-methylidene-2-pyridinyl]-N'-heptan-4-ylethanimidamide?
The InChIKey is PQXSZKNSZFKSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3/c1-8-12-25(13-9-2)29-21(7)30-27-22(10-3)17-24(20(6)31(27)11-4)18-23-15-14-19(5)16-26(23)28/h10,14-17,25H,3,6,8-9,11-13,18H2,1-2,4-5,7H3,(H,29,30).
What are the key properties of N-[3-ethenyl-1-ethyl-5-[(2-fluoro-4-methylphenyl)methyl]-6-methylidene-2-pyridinyl]-N'-heptan-4-ylethanimidamide?
N-[3-ethenyl-1-ethyl-5-[(2-fluoro-4-methylphenyl)methyl]-6-methylidene-2-pyridinyl]-N'-heptan-4-ylethanimidamide has a molecular weight of 423.62 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethenyl-1-ethyl-5-[(2-fluoro-4-methylphenyl)methyl]-6-methylidene-2-pyridinyl]-N'-heptan-4-ylethanimidamide is sourced from PubChem (CID 142161164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).