(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine;methane;trihydrate

C29H59ClN2O4 — CID 157259333

About (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine;methane;trihydrate

(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine;methane;trihydrate (PubChem CID 157259333) has the molecular formula C29H59ClN2O4 and a molecular weight of 535.25 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine;methane;trihydrate.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine;methane;trihydrate
• PubChem CID: 157259333
• Molecular Formula: C29H59ClN2O4
• Molecular Weight: 535.25 g/mol
• Exact Mass: 534.42
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine;methane;trihydrate
• SMILES: C.COC1CCC(CCCN[C@@H](CN2CC[C@H](C3=CC=C(Cl)CC3)C(C)(C)C2)C(C)C)CC1.O.O.O
• InChI: InChI=1S/C28H49ClN2O.CH4.3H2O/c1-21(2)27(30-17-6-7-22-8-14-25(32-5)15-9-22)19-31-18-16-26(28(3,4)20-31)23-10-12-24(29)13-11-23;;;;/h10,12,21-22,25-27,30H,6-9,11,13-20H2,1-5H3;1H4;3*1H2/t22?,25?,26-,27+;;;;/m1..../s1
• InChIKey: KTJKBBDIRHRRKV-ZNJATSAGSA-N
• XLogP: 4.94
• TPSA: 119.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.25
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine;methane;trihydrate?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine;methane;trihydrate (CID 157259333) is (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine;methane;trihydrate.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine;methane;trihydrate?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine;methane;trihydrate is C.COC1CCC(CCCN[C@@H](CN2CC[C@H](C3=CC=C(Cl)CC3)C(C)(C)C2)C(C)C)CC1.O.O.O.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine;methane;trihydrate?

The InChIKey is KTJKBBDIRHRRKV-ZNJATSAGSA-N. The full InChI is InChI=1S/C28H49ClN2O.CH4.3H2O/c1-21(2)27(30-17-6-7-22-8-14-25(32-5)15-9-22)19-31-18-16-26(28(3,4)20-31)23-10-12-24(29)13-11-23;;;;/h10,12,21-22,25-27,30H,6-9,11,13-20H2,1-5H3;1H4;3*1H2/t22?,25?,26-,27+;;;;/m1..../s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine;methane;trihydrate?

(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine;methane;trihydrate has a molecular weight of 535.25 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine;methane;trihydrate is sourced from PubChem (CID 157259333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).