N-[3-[5-[(3,3-diethyl-2,4-dimethyl-6-methylidene-5-prop-1-en-2-ylpyridazin-1-yl)methyl]-6,7-difluorocyclohepta-1,4,6-trien-1-yl]propyl]-N-methylbutan-1-amine

C30H47F2N3 — CID 166907535

About N-[3-[5-[(3,3-diethyl-2,4-dimethyl-6-methylidene-5-prop-1-en-2-ylpyridazin-1-yl)methyl]-6,7-difluorocyclohepta-1,4,6-trien-1-yl]propyl]-N-methylbutan-1-amine

N-[3-[5-[(3,3-diethyl-2,4-dimethyl-6-methylidene-5-prop-1-en-2-ylpyridazin-1-yl)methyl]-6,7-difluorocyclohepta-1,4,6-trien-1-yl]propyl]-N-methylbutan-1-amine (PubChem CID 166907535) has the molecular formula C30H47F2N3 and a molecular weight of 487.72 g/mol. Its IUPAC name is N-[3-[5-[(3,3-diethyl-2,4-dimethyl-6-methylidene-5-prop-1-en-2-ylpyridazin-1-yl)methyl]-6,7-difluorocyclohepta-1,4,6-trien-1-yl]propyl]-N-methylbutan-1-amine.

Molecular Properties

• Compound Name: N-[3-[5-[(3,3-diethyl-2,4-dimethyl-6-methylidene-5-prop-1-en-2-ylpyridazin-1-yl)methyl]-6,7-difluorocyclohepta-1,4,6-trien-1-yl]propyl]-N-methylbutan-1-amine
• PubChem CID: 166907535
• Molecular Formula: C30H47F2N3
• Molecular Weight: 487.72 g/mol
• Exact Mass: 487.37
• IUPAC Name: N-[3-[5-[(3,3-diethyl-2,4-dimethyl-6-methylidene-5-prop-1-en-2-ylpyridazin-1-yl)methyl]-6,7-difluorocyclohepta-1,4,6-trien-1-yl]propyl]-N-methylbutan-1-amine
• SMILES: C=C(C)C1=C(C)C(CC)(CC)N(C)N(CC2=CCC=C(CCCN(C)CCCC)C(F)=C2F)C1=C
• InChI: InChI=1S/C30H47F2N3/c1-10-13-19-33(8)20-15-18-25-16-14-17-26(29(32)28(25)31)21-35-24(7)27(22(4)5)23(6)30(11-2,12-3)34(35)9/h16-17H,4,7,10-15,18-21H2,1-3,5-6,8-9H3
• InChIKey: SFQBTUROJQAXGE-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.72
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(3,3-diethyl-2,4-dimethyl-6-methylidene-5-prop-1-en-2-ylpyridazin-1-yl)methyl]-6,7-difluorocyclohepta-1,4,6-trien-1-yl]propyl]-N-methylbutan-1-amine?

The IUPAC name of N-[3-[5-[(3,3-diethyl-2,4-dimethyl-6-methylidene-5-prop-1-en-2-ylpyridazin-1-yl)methyl]-6,7-difluorocyclohepta-1,4,6-trien-1-yl]propyl]-N-methylbutan-1-amine (CID 166907535) is N-[3-[5-[(3,3-diethyl-2,4-dimethyl-6-methylidene-5-prop-1-en-2-ylpyridazin-1-yl)methyl]-6,7-difluorocyclohepta-1,4,6-trien-1-yl]propyl]-N-methylbutan-1-amine.

What is the SMILES notation for N-[3-[5-[(3,3-diethyl-2,4-dimethyl-6-methylidene-5-prop-1-en-2-ylpyridazin-1-yl)methyl]-6,7-difluorocyclohepta-1,4,6-trien-1-yl]propyl]-N-methylbutan-1-amine?

The canonical SMILES for N-[3-[5-[(3,3-diethyl-2,4-dimethyl-6-methylidene-5-prop-1-en-2-ylpyridazin-1-yl)methyl]-6,7-difluorocyclohepta-1,4,6-trien-1-yl]propyl]-N-methylbutan-1-amine is C=C(C)C1=C(C)C(CC)(CC)N(C)N(CC2=CCC=C(CCCN(C)CCCC)C(F)=C2F)C1=C.

What is the InChIKey of N-[3-[5-[(3,3-diethyl-2,4-dimethyl-6-methylidene-5-prop-1-en-2-ylpyridazin-1-yl)methyl]-6,7-difluorocyclohepta-1,4,6-trien-1-yl]propyl]-N-methylbutan-1-amine?

The InChIKey is SFQBTUROJQAXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47F2N3/c1-10-13-19-33(8)20-15-18-25-16-14-17-26(29(32)28(25)31)21-35-24(7)27(22(4)5)23(6)30(11-2,12-3)34(35)9/h16-17H,4,7,10-15,18-21H2,1-3,5-6,8-9H3.

What are the key properties of N-[3-[5-[(3,3-diethyl-2,4-dimethyl-6-methylidene-5-prop-1-en-2-ylpyridazin-1-yl)methyl]-6,7-difluorocyclohepta-1,4,6-trien-1-yl]propyl]-N-methylbutan-1-amine?

N-[3-[5-[(3,3-diethyl-2,4-dimethyl-6-methylidene-5-prop-1-en-2-ylpyridazin-1-yl)methyl]-6,7-difluorocyclohepta-1,4,6-trien-1-yl]propyl]-N-methylbutan-1-amine has a molecular weight of 487.72 g/mol, XLogP of 8.03, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[(3,3-diethyl-2,4-dimethyl-6-methylidene-5-prop-1-en-2-ylpyridazin-1-yl)methyl]-6,7-difluorocyclohepta-1,4,6-trien-1-yl]propyl]-N-methylbutan-1-amine is sourced from PubChem (CID 166907535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).