(E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide

C19H26Cl2N4O2 — CID 70849235

About (E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide

(E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide (PubChem CID 70849235) has the molecular formula C19H26Cl2N4O2 and a molecular weight of 413.35 g/mol. Its IUPAC name is (E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide
• PubChem CID: 70849235
• Molecular Formula: C19H26Cl2N4O2
• Molecular Weight: 413.35 g/mol
• Exact Mass: 412.14
• IUPAC Name: (E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide
• SMILES: C/N=C/C(=C\N)C(=O)NCCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C19H26Cl2N4O2/c1-23-13-14(12-22)19(26)24-7-2-8-25-9-5-15(6-10-25)27-16-3-4-17(20)18(21)11-16/h3-4,11-13,15H,2,5-10,22H2,1H3,(H,24,26)/b14-12+,23-13+
• InChIKey: VELJTMMKMVAKFW-GYROHWQESA-N
• XLogP: 2.89
• TPSA: 79.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.35
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide?

The IUPAC name of (E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide (CID 70849235) is (E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide?

The canonical SMILES for (E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide is C/N=C/C(=C\N)C(=O)NCCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of (E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide?

The InChIKey is VELJTMMKMVAKFW-GYROHWQESA-N. The full InChI is InChI=1S/C19H26Cl2N4O2/c1-23-13-14(12-22)19(26)24-7-2-8-25-9-5-15(6-10-25)27-16-3-4-17(20)18(21)11-16/h3-4,11-13,15H,2,5-10,22H2,1H3,(H,24,26)/b14-12+,23-13+.

What are the key properties of (E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide?

(E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide has a molecular weight of 413.35 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide is sourced from PubChem (CID 70849235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).