(2E,4Z)-2-[(E)-2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]prop-1-enyl]hexa-2,4-dienenitrile

C33H40N4O — CID 143570613

About (2E,4Z)-2-[(E)-2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]prop-1-enyl]hexa-2,4-dienenitrile

(2E,4Z)-2-[(E)-2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]prop-1-enyl]hexa-2,4-dienenitrile (PubChem CID 143570613) has the molecular formula C33H40N4O and a molecular weight of 508.71 g/mol. Its IUPAC name is (2E,4Z)-2-[(E)-2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]prop-1-enyl]hexa-2,4-dienenitrile.

Molecular Properties

• Compound Name: (2E,4Z)-2-[(E)-2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]prop-1-enyl]hexa-2,4-dienenitrile
• PubChem CID: 143570613
• Molecular Formula: C33H40N4O
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.32
• IUPAC Name: (2E,4Z)-2-[(E)-2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]prop-1-enyl]hexa-2,4-dienenitrile
• SMILES: C/C=C\C=C(C#N)/C=C(\C)c1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1CN(C)C
• InChI: InChI=1S/C33H40N4O/c1-5-6-10-28(22-34)21-25(2)29-14-15-30-32(35-38-33(30)31(29)24-36(3)4)16-13-26-17-19-37(20-18-26)23-27-11-8-7-9-12-27/h5-12,14-15,21,26H,13,16-20,23-24H2,1-4H3/b6-5-,25-21+,28-10+
• InChIKey: AMSPVJDVBRHTGU-KEQBDHMKSA-N
• XLogP: 7.16
• TPSA: 56.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-[(E)-2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]prop-1-enyl]hexa-2,4-dienenitrile?

The IUPAC name of (2E,4Z)-2-[(E)-2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]prop-1-enyl]hexa-2,4-dienenitrile (CID 143570613) is (2E,4Z)-2-[(E)-2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]prop-1-enyl]hexa-2,4-dienenitrile.

What is the SMILES notation for (2E,4Z)-2-[(E)-2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]prop-1-enyl]hexa-2,4-dienenitrile?

The canonical SMILES for (2E,4Z)-2-[(E)-2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]prop-1-enyl]hexa-2,4-dienenitrile is C/C=C\C=C(C#N)/C=C(\C)c1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1CN(C)C.

What is the InChIKey of (2E,4Z)-2-[(E)-2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]prop-1-enyl]hexa-2,4-dienenitrile?

The InChIKey is AMSPVJDVBRHTGU-KEQBDHMKSA-N. The full InChI is InChI=1S/C33H40N4O/c1-5-6-10-28(22-34)21-25(2)29-14-15-30-32(35-38-33(30)31(29)24-36(3)4)16-13-26-17-19-37(20-18-26)23-27-11-8-7-9-12-27/h5-12,14-15,21,26H,13,16-20,23-24H2,1-4H3/b6-5-,25-21+,28-10+.

What are the key properties of (2E,4Z)-2-[(E)-2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]prop-1-enyl]hexa-2,4-dienenitrile?

(2E,4Z)-2-[(E)-2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]prop-1-enyl]hexa-2,4-dienenitrile has a molecular weight of 508.71 g/mol, XLogP of 7.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z)-2-[(E)-2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]prop-1-enyl]hexa-2,4-dienenitrile is sourced from PubChem (CID 143570613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).