(Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid

C41H48F2N4O4 — CID 177031767

About (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid

(Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid (PubChem CID 177031767) has the molecular formula C41H48F2N4O4 and a molecular weight of 698.85 g/mol. Its IUPAC name is (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid
• PubChem CID: 177031767
• Molecular Formula: C41H48F2N4O4
• Molecular Weight: 698.85 g/mol
• Exact Mass: 698.36
• IUPAC Name: (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid
• SMILES: C=C(N)c1c(F)ccc(C(=C(\C)N)/C(C)=N/C)c1F.COc1cc(CN2CCCCC2)cc(OC)c1-c1cccc2c(CCC(=O)O)cccc12
• InChI: InChI=1S/C27H31NO4.C14H17F2N3/c1-31-24-16-19(18-28-14-4-3-5-15-28)17-25(32-2)27(24)23-11-7-9-21-20(12-13-26(29)30)8-6-10-22(21)23;1-7(17)12(9(3)19-4)10-5-6-11(15)13(8(2)18)14(10)16/h6-11,16-17H,3-5,12-15,18H2,1-2H3,(H,29,30);5-6H,2,17-18H2,1,3-4H3/b;12-7+,19-9+
• InChIKey: PICGHTAMLWDJKT-XCJVAWLGSA-N
• XLogP: 8.20
• TPSA: 123.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.85
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid?

The IUPAC name of (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid (CID 177031767) is (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid is C=C(N)c1c(F)ccc(C(=C(\C)N)/C(C)=N/C)c1F.COc1cc(CN2CCCCC2)cc(OC)c1-c1cccc2c(CCC(=O)O)cccc12.

What is the InChIKey of (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid?

The InChIKey is PICGHTAMLWDJKT-XCJVAWLGSA-N. The full InChI is InChI=1S/C27H31NO4.C14H17F2N3/c1-31-24-16-19(18-28-14-4-3-5-15-28)17-25(32-2)27(24)23-11-7-9-21-20(12-13-26(29)30)8-6-10-22(21)23;1-7(17)12(9(3)19-4)10-5-6-11(15)13(8(2)18)14(10)16/h6-11,16-17H,3-5,12-15,18H2,1-2H3,(H,29,30);5-6H,2,17-18H2,1,3-4H3/b;12-7+,19-9+.

What are the key properties of (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid?

(Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 698.85 g/mol, XLogP of 8.20, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177031767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).