N-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine

C30H33FN2O2 — CID 166168844

IUPACN-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine
SMILESC=C(Nc1ccc(OCc2ccccc2)nc1OCc1ccccc1)/C(F)=C\C(=C)C(C)CCC
InChIInChI=1S/C30H33FN2O2/c1-5-12-22(2)23(3)19-27(31)24(4)32-28-17-18-29(34-20-25-13-8-6-9-14-25)33-30(28)35-21-26-15-10-7-11-16-26/h6-11,13-19,22,32H,3-5,12,20-21H2,1-2H3/b27-19+
InChIKeyHQWRQUQJAGGZQS-ZXVVBBHZSA-N
MW472.60 g/mol
LogP8.01
Rot. Bonds13

About N-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine

N-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine (PubChem CID 166168844) has the molecular formula C30H33FN2O2 and a molecular weight of 472.60 g/mol. Its IUPAC name is N-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine.

Molecular Properties

Compound NameN-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine
PubChem CID166168844
Molecular FormulaC30H33FN2O2
Molecular Weight472.60 g/mol
Exact Mass472.25
IUPAC NameN-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine
SMILESC=C(Nc1ccc(OCc2ccccc2)nc1OCc1ccccc1)/C(F)=C\C(=C)C(C)CCC
InChIInChI=1S/C30H33FN2O2/c1-5-12-22(2)23(3)19-27(31)24(4)32-28-17-18-29(34-20-25-13-8-6-9-14-25)33-30(28)35-21-26-15-10-7-11-16-26/h6-11,13-19,22,32H,3-5,12,20-21H2,1-2H3/b27-19+
InChIKeyHQWRQUQJAGGZQS-ZXVVBBHZSA-N
XLogP8.01
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2,6-Bis-(3-carbamimidoyl-phenoxy)-pyridin-3-yl]-acetamide
CID 10501400
2,6-Di[3-amino(imino)methylphenoxy]-3-pyridinamine
CID 10642387
1-(6-(benzyloxy)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-1-yl)ethanone
CID 53317120
4-[[5-Amino-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide
CID 76310068
methyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)pyridin-3-yl]carbamate
CID 135031324
[3-[3-[(5-Amino-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methanol
CID 137517851
(6-But-3-enyl-2-methoxypyridin-3-yl)carbamic Acid Benzyl Ester
CID 11109743
1-[2-(2-Tert-butylphenoxy)-6-methoxypyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 11648569
2,2,4-trimethyl-6-[3-(trifluoromethyl)phenoxy]-1H-1,5-naphthyridine
CID 13268124
6-[(3-fluorophenyl)methoxy]-N-propan-2-ylpyridin-3-amine
CID 57733782
6-(3-Fluorophenyl)-2-methoxypyridin-3-amine
CID 58166095
6-(4-Fluorophenyl)-2-methoxypyridin-3-amine
CID 58166124

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine?
The IUPAC name of N-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine (CID 166168844) is N-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine.
What is the SMILES notation for N-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine?
The canonical SMILES for N-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine is C=C(Nc1ccc(OCc2ccccc2)nc1OCc1ccccc1)/C(F)=C\C(=C)C(C)CCC.
What is the InChIKey of N-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine?
The InChIKey is HQWRQUQJAGGZQS-ZXVVBBHZSA-N. The full InChI is InChI=1S/C30H33FN2O2/c1-5-12-22(2)23(3)19-27(31)24(4)32-28-17-18-29(34-20-25-13-8-6-9-14-25)33-30(28)35-21-26-15-10-7-11-16-26/h6-11,13-19,22,32H,3-5,12,20-21H2,1-2H3/b27-19+.
What are the key properties of N-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine?
N-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine has a molecular weight of 472.60 g/mol, XLogP of 8.01, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine is sourced from PubChem (CID 166168844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).