(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-imidazolidin-1-ylcyclohex-3-en-1-yl)methyl]-3-methylbutan-2-amine

C28H49ClN4 — CID 58457360

About (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-imidazolidin-1-ylcyclohex-3-en-1-yl)methyl]-3-methylbutan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-imidazolidin-1-ylcyclohex-3-en-1-yl)methyl]-3-methylbutan-2-amine (PubChem CID 58457360) has the molecular formula C28H49ClN4 and a molecular weight of 477.18 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-imidazolidin-1-ylcyclohex-3-en-1-yl)methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-imidazolidin-1-ylcyclohex-3-en-1-yl)methyl]-3-methylbutan-2-amine
• PubChem CID: 58457360
• Molecular Formula: C28H49ClN4
• Molecular Weight: 477.18 g/mol
• Exact Mass: 476.36
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-imidazolidin-1-ylcyclohex-3-en-1-yl)methyl]-3-methylbutan-2-amine
• SMILES: CC(C)[C@H](CN1CC[C@H](C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CC=C(N2CCNC2)CC1
• InChI: InChI=1S/C28H49ClN4/c1-21(2)27(31-17-22-5-11-25(12-6-22)33-16-14-30-20-33)18-32-15-13-26(28(3,4)19-32)23-7-9-24(29)10-8-23/h9,11,21-23,26-27,30-31H,5-8,10,12-20H2,1-4H3/t22?,23?,26-,27+/m1/s1
• InChIKey: KKHXZFOLCMSQCZ-FADGCRCDSA-N
• XLogP: 5.42
• TPSA: 30.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.18
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-imidazolidin-1-ylcyclohex-3-en-1-yl)methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-imidazolidin-1-ylcyclohex-3-en-1-yl)methyl]-3-methylbutan-2-amine (CID 58457360) is (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-imidazolidin-1-ylcyclohex-3-en-1-yl)methyl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-imidazolidin-1-ylcyclohex-3-en-1-yl)methyl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-imidazolidin-1-ylcyclohex-3-en-1-yl)methyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CC[C@H](C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CC=C(N2CCNC2)CC1.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-imidazolidin-1-ylcyclohex-3-en-1-yl)methyl]-3-methylbutan-2-amine?

The InChIKey is KKHXZFOLCMSQCZ-FADGCRCDSA-N. The full InChI is InChI=1S/C28H49ClN4/c1-21(2)27(31-17-22-5-11-25(12-6-22)33-16-14-30-20-33)18-32-15-13-26(28(3,4)19-32)23-7-9-24(29)10-8-23/h9,11,21-23,26-27,30-31H,5-8,10,12-20H2,1-4H3/t22?,23?,26-,27+/m1/s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-imidazolidin-1-ylcyclohex-3-en-1-yl)methyl]-3-methylbutan-2-amine?

(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-imidazolidin-1-ylcyclohex-3-en-1-yl)methyl]-3-methylbutan-2-amine has a molecular weight of 477.18 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-imidazolidin-1-ylcyclohex-3-en-1-yl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).