tert-butyl N-[2-(4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[2-(ethenylamino)ethyl-(4-methylpent-1-en-2-yl)amino]butyl]carbamate

C27H47N3O2 — CID 155207329

About tert-butyl N-[2-(4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[2-(ethenylamino)ethyl-(4-methylpent-1-en-2-yl)amino]butyl]carbamate

tert-butyl N-[2-(4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[2-(ethenylamino)ethyl-(4-methylpent-1-en-2-yl)amino]butyl]carbamate (PubChem CID 155207329) has the molecular formula C27H47N3O2 and a molecular weight of 445.69 g/mol. Its IUPAC name is tert-butyl N-[2-(4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[2-(ethenylamino)ethyl-(4-methylpent-1-en-2-yl)amino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[2-(ethenylamino)ethyl-(4-methylpent-1-en-2-yl)amino]butyl]carbamate
• PubChem CID: 155207329
• Molecular Formula: C27H47N3O2
• Molecular Weight: 445.69 g/mol
• Exact Mass: 445.37
• IUPAC Name: tert-butyl N-[2-(4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[2-(ethenylamino)ethyl-(4-methylpent-1-en-2-yl)amino]butyl]carbamate
• SMILES: C=CNCCN(CCC(CNC(=O)OC(C)(C)C)C1=CC=C(C)CC1C)C(=C)CC(C)C
• InChI: InChI=1S/C27H47N3O2/c1-10-28-14-16-30(23(6)17-20(2)3)15-13-24(19-29-26(31)32-27(7,8)9)25-12-11-21(4)18-22(25)5/h10-12,20,22,24,28H,1,6,13-19H2,2-5,7-9H3,(H,29,31)
• InChIKey: GAZXTQBAHKXPEC-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.69
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[2-(ethenylamino)ethyl-(4-methylpent-1-en-2-yl)amino]butyl]carbamate?

The IUPAC name of tert-butyl N-[2-(4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[2-(ethenylamino)ethyl-(4-methylpent-1-en-2-yl)amino]butyl]carbamate (CID 155207329) is tert-butyl N-[2-(4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[2-(ethenylamino)ethyl-(4-methylpent-1-en-2-yl)amino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-(4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[2-(ethenylamino)ethyl-(4-methylpent-1-en-2-yl)amino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[2-(4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[2-(ethenylamino)ethyl-(4-methylpent-1-en-2-yl)amino]butyl]carbamate is C=CNCCN(CCC(CNC(=O)OC(C)(C)C)C1=CC=C(C)CC1C)C(=C)CC(C)C.

What is the InChIKey of tert-butyl N-[2-(4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[2-(ethenylamino)ethyl-(4-methylpent-1-en-2-yl)amino]butyl]carbamate?

The InChIKey is GAZXTQBAHKXPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N3O2/c1-10-28-14-16-30(23(6)17-20(2)3)15-13-24(19-29-26(31)32-27(7,8)9)25-12-11-21(4)18-22(25)5/h10-12,20,22,24,28H,1,6,13-19H2,2-5,7-9H3,(H,29,31).

What are the key properties of tert-butyl N-[2-(4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[2-(ethenylamino)ethyl-(4-methylpent-1-en-2-yl)amino]butyl]carbamate?

tert-butyl N-[2-(4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[2-(ethenylamino)ethyl-(4-methylpent-1-en-2-yl)amino]butyl]carbamate has a molecular weight of 445.69 g/mol, XLogP of 6.02, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[2-(ethenylamino)ethyl-(4-methylpent-1-en-2-yl)amino]butyl]carbamate is sourced from PubChem (CID 155207329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).