cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate

C29H36N2O2 — CID 144763143

About cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate

cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate (PubChem CID 144763143) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate
• PubChem CID: 144763143
• Molecular Formula: C29H36N2O2
• Molecular Weight: 444.62 g/mol
• Exact Mass: 444.28
• IUPAC Name: cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate
• SMILES: C=C(C)N(Cc1ccccc1)CC(C)C(Cc1ccccc1)NC(=O)OCC1=CCCC=C1
• InChI: InChI=1S/C29H36N2O2/c1-23(2)31(21-26-15-9-5-10-16-26)20-24(3)28(19-25-13-7-4-8-14-25)30-29(32)33-22-27-17-11-6-12-18-27/h4-5,7-11,13-18,24,28H,1,6,12,19-22H2,2-3H3,(H,30,32)
• InChIKey: HRFLHJXEQPAHLL-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.62
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate?

The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate (CID 144763143) is cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate is C=C(C)N(Cc1ccccc1)CC(C)C(Cc1ccccc1)NC(=O)OCC1=CCCC=C1.

What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate?

The InChIKey is HRFLHJXEQPAHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-23(2)31(21-26-15-9-5-10-16-26)20-24(3)28(19-25-13-7-4-8-14-25)30-29(32)33-22-27-17-11-6-12-18-27/h4-5,7-11,13-18,24,28H,1,6,12,19-22H2,2-3H3,(H,30,32).

What are the key properties of cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate?

cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate has a molecular weight of 444.62 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 144763143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).