3-butan-2-ylazetidine;4-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine

C26H40N4 — CID 168937049

About 3-butan-2-ylazetidine;4-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine

3-butan-2-ylazetidine;4-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine (PubChem CID 168937049) has the molecular formula C26H40N4 and a molecular weight of 408.63 g/mol. Its IUPAC name is 3-butan-2-ylazetidine;4-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine.

Molecular Properties

• Compound Name: 3-butan-2-ylazetidine;4-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
• PubChem CID: 168937049
• Molecular Formula: C26H40N4
• Molecular Weight: 408.63 g/mol
• Exact Mass: 408.33
• IUPAC Name: 3-butan-2-ylazetidine;4-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
• SMILES: C/C=C\N=C1/C=C(CNC2=CNCC=C2C)C=C/C1=C\CC.CCC(C)C1CNC1
• InChI: InChI=1S/C19H25N3.C7H15N/c1-4-6-17-8-7-16(12-18(17)21-10-5-2)13-22-19-14-20-11-9-15(19)3;1-3-6(2)7-4-8-5-7/h5-10,12,14,20,22H,4,11,13H2,1-3H3;6-8H,3-5H2,1-2H3/b10-5-,17-6+,21-18+
• InChIKey: XTHSGVSGQMAHEN-JETKVGIZSA-N
• XLogP: 5.03
• TPSA: 48.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.63
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylazetidine;4-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine?

The IUPAC name of 3-butan-2-ylazetidine;4-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine (CID 168937049) is 3-butan-2-ylazetidine;4-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine.

What is the SMILES notation for 3-butan-2-ylazetidine;4-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine?

The canonical SMILES for 3-butan-2-ylazetidine;4-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine is C/C=C\N=C1/C=C(CNC2=CNCC=C2C)C=C/C1=C\CC.CCC(C)C1CNC1.

What is the InChIKey of 3-butan-2-ylazetidine;4-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine?

The InChIKey is XTHSGVSGQMAHEN-JETKVGIZSA-N. The full InChI is InChI=1S/C19H25N3.C7H15N/c1-4-6-17-8-7-16(12-18(17)21-10-5-2)13-22-19-14-20-11-9-15(19)3;1-3-6(2)7-4-8-5-7/h5-10,12,14,20,22H,4,11,13H2,1-3H3;6-8H,3-5H2,1-2H3/b10-5-,17-6+,21-18+;.

What are the key properties of 3-butan-2-ylazetidine;4-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine?

3-butan-2-ylazetidine;4-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine has a molecular weight of 408.63 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-ylazetidine;4-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine is sourced from PubChem (CID 168937049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).