1-[4-[N-[5-(1,3,2-benzodioxazol-2-yl)-3-methylpentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

C34H36N4O3 — CID 163204412

About 1-[4-[N-[5-(1,3,2-benzodioxazol-2-yl)-3-methylpentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

1-[4-[N-[5-(1,3,2-benzodioxazol-2-yl)-3-methylpentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 163204412) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is 1-[4-[N-[5-(1,3,2-benzodioxazol-2-yl)-3-methylpentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[N-[5-(1,3,2-benzodioxazol-2-yl)-3-methylpentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 163204412
• Molecular Formula: C34H36N4O3
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.28
• IUPAC Name: 1-[4-[N-[5-(1,3,2-benzodioxazol-2-yl)-3-methylpentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
• SMILES: Cc1ccc(-c2c(C)noc2C)cc1N(CCC(C)CCN1Oc2ccccc2O1)c1ccc(C2(C#N)CC2)cc1
• InChI: InChI=1S/C34H36N4O3/c1-23(16-20-38-40-31-7-5-6-8-32(31)41-38)15-19-37(29-13-11-28(12-14-29)34(22-35)17-18-34)30-21-27(10-9-24(30)2)33-25(3)36-39-26(33)4/h5-14,21,23H,15-20H2,1-4H3
• InChIKey: XLHBRSJMENXFBQ-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 74.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[N-[5-(1,3,2-benzodioxazol-2-yl)-3-methylpentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[N-[5-(1,3,2-benzodioxazol-2-yl)-3-methylpentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (CID 163204412) is 1-[4-[N-[5-(1,3,2-benzodioxazol-2-yl)-3-methylpentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[N-[5-(1,3,2-benzodioxazol-2-yl)-3-methylpentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[N-[5-(1,3,2-benzodioxazol-2-yl)-3-methylpentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is Cc1ccc(-c2c(C)noc2C)cc1N(CCC(C)CCN1Oc2ccccc2O1)c1ccc(C2(C#N)CC2)cc1.

What is the InChIKey of 1-[4-[N-[5-(1,3,2-benzodioxazol-2-yl)-3-methylpentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is XLHBRSJMENXFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3/c1-23(16-20-38-40-31-7-5-6-8-32(31)41-38)15-19-37(29-13-11-28(12-14-29)34(22-35)17-18-34)30-21-27(10-9-24(30)2)33-25(3)36-39-26(33)4/h5-14,21,23H,15-20H2,1-4H3.

What are the key properties of 1-[4-[N-[5-(1,3,2-benzodioxazol-2-yl)-3-methylpentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

1-[4-[N-[5-(1,3,2-benzodioxazol-2-yl)-3-methylpentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 548.69 g/mol, XLogP of 7.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[N-[5-(1,3,2-benzodioxazol-2-yl)-3-methylpentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 163204412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).