1-(1,3-benzodioxol-5-yl)-N-[3-[4-[1-[2-(cyclohexen-1-yl)ethylamino]ethenyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen

C34H38N2O3 — CID 160749839

About 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[1-[2-(cyclohexen-1-yl)ethylamino]ethenyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[1-[2-(cyclohexen-1-yl)ethylamino]ethenyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 160749839) has the molecular formula C34H38N2O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[1-[2-(cyclohexen-1-yl)ethylamino]ethenyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[1-[2-(cyclohexen-1-yl)ethylamino]ethenyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 160749839
• Molecular Formula: C34H38N2O3
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.29
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[1-[2-(cyclohexen-1-yl)ethylamino]ethenyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: C=C(NCCC1=CCCCC1)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.[H][H]
• InChI: InChI=1S/C34H36N2O3.H2/c1-23-8-14-29(36-33(37)34(17-18-34)28-13-15-31-32(20-28)39-22-38-31)21-30(23)27-11-9-26(10-12-27)24(2)35-19-16-25-6-4-3-5-7-25;/h6,8-15,20-21,35H,2-5,7,16-19,22H2,1H3,(H,36,37);1H
• InChIKey: RWQZYUBPUUCDIR-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[1-[2-(cyclohexen-1-yl)ethylamino]ethenyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[1-[2-(cyclohexen-1-yl)ethylamino]ethenyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 160749839) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[1-[2-(cyclohexen-1-yl)ethylamino]ethenyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[1-[2-(cyclohexen-1-yl)ethylamino]ethenyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[1-[2-(cyclohexen-1-yl)ethylamino]ethenyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen is C=C(NCCC1=CCCCC1)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.[H][H].

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[1-[2-(cyclohexen-1-yl)ethylamino]ethenyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is RWQZYUBPUUCDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O3.H2/c1-23-8-14-29(36-33(37)34(17-18-34)28-13-15-31-32(20-28)39-22-38-31)21-30(23)27-11-9-26(10-12-27)24(2)35-19-16-25-6-4-3-5-7-25;/h6,8-15,20-21,35H,2-5,7,16-19,22H2,1H3,(H,36,37);1H.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[1-[2-(cyclohexen-1-yl)ethylamino]ethenyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[1-[2-(cyclohexen-1-yl)ethylamino]ethenyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 522.69 g/mol, XLogP of 7.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[1-[2-(cyclohexen-1-yl)ethylamino]ethenyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 160749839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).