N-[3-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide

C28H32N2O5 — CID 10528588

About N-[3-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide

N-[3-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide (PubChem CID 10528588) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is N-[3-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide.

Molecular Properties

• Compound Name: N-[3-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide
• PubChem CID: 10528588
• Molecular Formula: C28H32N2O5
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.23
• IUPAC Name: N-[3-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide
• SMILES: CC1=C(C(=O)OC(C)C)C(c2cccc(/[N+]([O-])=C/c3ccccc3)c2)C(C(=O)OC(C)C)=C(C)N1
• InChI: InChI=1S/C28H32N2O5/c1-17(2)34-27(31)24-19(5)29-20(6)25(28(32)35-18(3)4)26(24)22-13-10-14-23(15-22)30(33)16-21-11-8-7-9-12-21/h7-18,26,29H,1-6H3/b30-16-
• InChIKey: TVRQOVCLYUPLJR-UHBFCERESA-N
• XLogP: 5.09
• TPSA: 90.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide?

The IUPAC name of N-[3-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide (CID 10528588) is N-[3-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide.

What is the SMILES notation for N-[3-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide?

The canonical SMILES for N-[3-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide is CC1=C(C(=O)OC(C)C)C(c2cccc(/[N+]([O-])=C/c3ccccc3)c2)C(C(=O)OC(C)C)=C(C)N1.

What is the InChIKey of N-[3-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide?

The InChIKey is TVRQOVCLYUPLJR-UHBFCERESA-N. The full InChI is InChI=1S/C28H32N2O5/c1-17(2)34-27(31)24-19(5)29-20(6)25(28(32)35-18(3)4)26(24)22-13-10-14-23(15-22)30(33)16-21-11-8-7-9-12-21/h7-18,26,29H,1-6H3/b30-16-.

What are the key properties of N-[3-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide?

N-[3-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide has a molecular weight of 476.57 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide is sourced from PubChem (CID 10528588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).