2-methylpropyl N-methyl-N-[6-[methyl-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]carbamate

C27H35N3O4 — CID 70158728

About 2-methylpropyl N-methyl-N-[6-[methyl-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]carbamate

2-methylpropyl N-methyl-N-[6-[methyl-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]carbamate (PubChem CID 70158728) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-methylpropyl N-methyl-N-[6-[methyl-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-methyl-N-[6-[methyl-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]carbamate
• PubChem CID: 70158728
• Molecular Formula: C27H35N3O4
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.26
• IUPAC Name: 2-methylpropyl N-methyl-N-[6-[methyl-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]carbamate
• SMILES: CC(C)COC(=O)N(C)CCCCCCN(C)/C=C1/N=C(c2cccc3ccccc23)OC1=O
• InChI: InChI=1S/C27H35N3O4/c1-20(2)19-33-27(32)30(4)17-10-6-5-9-16-29(3)18-24-26(31)34-25(28-24)23-15-11-13-21-12-7-8-14-22(21)23/h7-8,11-15,18,20H,5-6,9-10,16-17,19H2,1-4H3/b24-18+
• InChIKey: IMYKSZANYHMZFU-HKOYGPOVSA-N
• XLogP: 5.20
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-methyl-N-[6-[methyl-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]carbamate?

The IUPAC name of 2-methylpropyl N-methyl-N-[6-[methyl-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]carbamate (CID 70158728) is 2-methylpropyl N-methyl-N-[6-[methyl-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-methyl-N-[6-[methyl-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]carbamate?

The canonical SMILES for 2-methylpropyl N-methyl-N-[6-[methyl-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]carbamate is CC(C)COC(=O)N(C)CCCCCCN(C)/C=C1/N=C(c2cccc3ccccc23)OC1=O.

What is the InChIKey of 2-methylpropyl N-methyl-N-[6-[methyl-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]carbamate?

The InChIKey is IMYKSZANYHMZFU-HKOYGPOVSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-20(2)19-33-27(32)30(4)17-10-6-5-9-16-29(3)18-24-26(31)34-25(28-24)23-15-11-13-21-12-7-8-14-22(21)23/h7-8,11-15,18,20H,5-6,9-10,16-17,19H2,1-4H3/b24-18+.

What are the key properties of 2-methylpropyl N-methyl-N-[6-[methyl-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]carbamate?

2-methylpropyl N-methyl-N-[6-[methyl-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]carbamate has a molecular weight of 465.59 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-methyl-N-[6-[methyl-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]carbamate is sourced from PubChem (CID 70158728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).