(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(5,6-dihydro-4H-chromen-2-ylmethyl)-3-methylbutan-2-amine

C28H41ClN2O — CID 58457806

About (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(5,6-dihydro-4H-chromen-2-ylmethyl)-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(5,6-dihydro-4H-chromen-2-ylmethyl)-3-methylbutan-2-amine (PubChem CID 58457806) has the molecular formula C28H41ClN2O and a molecular weight of 457.10 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(5,6-dihydro-4H-chromen-2-ylmethyl)-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(5,6-dihydro-4H-chromen-2-ylmethyl)-3-methylbutan-2-amine
• PubChem CID: 58457806
• Molecular Formula: C28H41ClN2O
• Molecular Weight: 457.10 g/mol
• Exact Mass: 456.29
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(5,6-dihydro-4H-chromen-2-ylmethyl)-3-methylbutan-2-amine
• SMILES: CC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCC1=CCC2=C(C=CCC2)O1
• InChI: InChI=1S/C28H41ClN2O/c1-20(2)26(30-17-24-14-11-22-7-5-6-8-27(22)32-24)18-31-16-15-25(28(3,4)19-31)21-9-12-23(29)13-10-21/h6,8-9,12,14,20,25-26,30H,5,7,10-11,13,15-19H2,1-4H3/t25?,26-/m0/s1
• InChIKey: YLXQKTJDCUADHP-AMVUTOCUSA-N
• XLogP: 6.70
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.10
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(5,6-dihydro-4H-chromen-2-ylmethyl)-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(5,6-dihydro-4H-chromen-2-ylmethyl)-3-methylbutan-2-amine (CID 58457806) is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(5,6-dihydro-4H-chromen-2-ylmethyl)-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(5,6-dihydro-4H-chromen-2-ylmethyl)-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(5,6-dihydro-4H-chromen-2-ylmethyl)-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCC1=CCC2=C(C=CCC2)O1.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(5,6-dihydro-4H-chromen-2-ylmethyl)-3-methylbutan-2-amine?

The InChIKey is YLXQKTJDCUADHP-AMVUTOCUSA-N. The full InChI is InChI=1S/C28H41ClN2O/c1-20(2)26(30-17-24-14-11-22-7-5-6-8-27(22)32-24)18-31-16-15-25(28(3,4)19-31)21-9-12-23(29)13-10-21/h6,8-9,12,14,20,25-26,30H,5,7,10-11,13,15-19H2,1-4H3/t25?,26-/m0/s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(5,6-dihydro-4H-chromen-2-ylmethyl)-3-methylbutan-2-amine?

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(5,6-dihydro-4H-chromen-2-ylmethyl)-3-methylbutan-2-amine has a molecular weight of 457.10 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(5,6-dihydro-4H-chromen-2-ylmethyl)-3-methylbutan-2-amine is sourced from PubChem (CID 58457806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).