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

C34H43Br2N3O — CID 175071382

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

1-[4-[N,3-bis(5-bromo-3-methylpentyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 175071382) has the molecular formula C34H43Br2N3O and a molecular weight of 669.55 g/mol. Its IUPAC name is 1-[4-[N,3-bis(5-bromo-3-methylpentyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[N,3-bis(5-bromo-3-methylpentyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 175071382
• Molecular Formula: C34H43Br2N3O
• Molecular Weight: 669.55 g/mol
• Exact Mass: 667.18
• IUPAC Name: 1-[4-[N,3-bis(5-bromo-3-methylpentyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
• SMILES: Cc1noc(C)c1-c1cc(CCC(C)CCBr)c(C)c(N(CCC(C)CCBr)c2ccc(C3(C#N)CC3)cc2)c1
• InChI: InChI=1S/C34H43Br2N3O/c1-23(12-17-35)6-7-28-20-29(33-26(4)38-40-27(33)5)21-32(25(28)3)39(19-14-24(2)13-18-36)31-10-8-30(9-11-31)34(22-37)15-16-34/h8-11,20-21,23-24H,6-7,12-19H2,1-5H3
• InChIKey: WUERWSMMIAGPHM-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 53.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.55
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[N,3-bis(5-bromo-3-methylpentyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (CID 175071382) is 1-[4-[N,3-bis(5-bromo-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,3-bis(5-bromo-3-methylpentyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[N,3-bis(5-bromo-3-methylpentyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is Cc1noc(C)c1-c1cc(CCC(C)CCBr)c(C)c(N(CCC(C)CCBr)c2ccc(C3(C#N)CC3)cc2)c1.

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

The InChIKey is WUERWSMMIAGPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43Br2N3O/c1-23(12-17-35)6-7-28-20-29(33-26(4)38-40-27(33)5)21-32(25(28)3)39(19-14-24(2)13-18-36)31-10-8-30(9-11-31)34(22-37)15-16-34/h8-11,20-21,23-24H,6-7,12-19H2,1-5H3.

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

1-[4-[N,3-bis(5-bromo-3-methylpentyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 669.55 g/mol, XLogP of 10.13, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[N,3-bis(5-bromo-3-methylpentyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 175071382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).