N-[3-[1-[[(6E)-5-methylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2,3-dihydro-1,3-benzoxazole-6-carboxamide

C24H27N4O2P — CID 155750667

About N-[3-[1-[[(6E)-5-methylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2,3-dihydro-1,3-benzoxazole-6-carboxamide

N-[3-[1-[[(6E)-5-methylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2,3-dihydro-1,3-benzoxazole-6-carboxamide (PubChem CID 155750667) has the molecular formula C24H27N4O2P and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[3-[1-[[(6E)-5-methylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2,3-dihydro-1,3-benzoxazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[[(6E)-5-methylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2,3-dihydro-1,3-benzoxazole-6-carboxamide
• PubChem CID: 155750667
• Molecular Formula: C24H27N4O2P
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.19
• IUPAC Name: N-[3-[1-[[(6E)-5-methylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2,3-dihydro-1,3-benzoxazole-6-carboxamide
• SMILES: C=C1PC(NC(C)c2cccc(NC(=O)c3ccc4c(c3)OCN4)c2)C=N/C1=C/CC
• InChI: InChI=1S/C24H27N4O2P/c1-4-6-20-16(3)31-23(13-25-20)27-15(2)17-7-5-8-19(11-17)28-24(29)18-9-10-21-22(12-18)30-14-26-21/h5-13,15,23,26-27,31H,3-4,14H2,1-2H3,(H,28,29)/b20-6+
• InChIKey: IUJGQZYIDFWAJB-CGOBSMCZSA-N
• XLogP: 5.25
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[(6E)-5-methylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2,3-dihydro-1,3-benzoxazole-6-carboxamide?

The IUPAC name of N-[3-[1-[[(6E)-5-methylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2,3-dihydro-1,3-benzoxazole-6-carboxamide (CID 155750667) is N-[3-[1-[[(6E)-5-methylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2,3-dihydro-1,3-benzoxazole-6-carboxamide.

What is the SMILES notation for N-[3-[1-[[(6E)-5-methylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2,3-dihydro-1,3-benzoxazole-6-carboxamide?

The canonical SMILES for N-[3-[1-[[(6E)-5-methylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2,3-dihydro-1,3-benzoxazole-6-carboxamide is C=C1PC(NC(C)c2cccc(NC(=O)c3ccc4c(c3)OCN4)c2)C=N/C1=C/CC.

What is the InChIKey of N-[3-[1-[[(6E)-5-methylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2,3-dihydro-1,3-benzoxazole-6-carboxamide?

The InChIKey is IUJGQZYIDFWAJB-CGOBSMCZSA-N. The full InChI is InChI=1S/C24H27N4O2P/c1-4-6-20-16(3)31-23(13-25-20)27-15(2)17-7-5-8-19(11-17)28-24(29)18-9-10-21-22(12-18)30-14-26-21/h5-13,15,23,26-27,31H,3-4,14H2,1-2H3,(H,28,29)/b20-6+.

What are the key properties of N-[3-[1-[[(6E)-5-methylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2,3-dihydro-1,3-benzoxazole-6-carboxamide?

N-[3-[1-[[(6E)-5-methylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2,3-dihydro-1,3-benzoxazole-6-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[(6E)-5-methylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2,3-dihydro-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 155750667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).