N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;4-methylcyclohexene;trihydrate

C28H58ClN3O3 — CID 160791648

About N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;4-methylcyclohexene;trihydrate

N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;4-methylcyclohexene;trihydrate (PubChem CID 160791648) has the molecular formula C28H58ClN3O3 and a molecular weight of 520.24 g/mol. Its IUPAC name is N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;4-methylcyclohexene;trihydrate.

Molecular Properties

• Compound Name: N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;4-methylcyclohexene;trihydrate
• PubChem CID: 160791648
• Molecular Formula: C28H58ClN3O3
• Molecular Weight: 520.24 g/mol
• Exact Mass: 519.42
• IUPAC Name: N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;4-methylcyclohexene;trihydrate
• SMILES: C.CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NCCN.CC1CC=CCC1.O.O.O
• InChI: InChI=1S/C20H36ClN3.C7H12.CH4.3H2O/c1-15(2)19(23-11-10-22)13-24-12-9-18(20(3,4)14-24)16-5-7-17(21)8-6-16;1-7-5-3-2-4-6-7;;;;/h5,7-8,15-16,18-19,23H,6,9-14,22H2,1-4H3;2-3,7H,4-6H2,1H3;1H4;3*1H2/t16?,18?,19-;;;;;/m0...../s1
• InChIKey: JGKRTLRLUQPYQN-RPOFJUFWSA-N
• XLogP: 4.13
• TPSA: 135.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.24
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;4-methylcyclohexene;trihydrate?

The IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;4-methylcyclohexene;trihydrate (CID 160791648) is N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;4-methylcyclohexene;trihydrate.

What is the SMILES notation for N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;4-methylcyclohexene;trihydrate?

The canonical SMILES for N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;4-methylcyclohexene;trihydrate is C.CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NCCN.CC1CC=CCC1.O.O.O.

What is the InChIKey of N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;4-methylcyclohexene;trihydrate?

The InChIKey is JGKRTLRLUQPYQN-RPOFJUFWSA-N. The full InChI is InChI=1S/C20H36ClN3.C7H12.CH4.3H2O/c1-15(2)19(23-11-10-22)13-24-12-9-18(20(3,4)14-24)16-5-7-17(21)8-6-16;1-7-5-3-2-4-6-7;;;;/h5,7-8,15-16,18-19,23H,6,9-14,22H2,1-4H3;2-3,7H,4-6H2,1H3;1H4;3*1H2/t16?,18?,19-;;;;;/m0...../s1.

What are the key properties of N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;4-methylcyclohexene;trihydrate?

N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;4-methylcyclohexene;trihydrate has a molecular weight of 520.24 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;4-methylcyclohexene;trihydrate is sourced from PubChem (CID 160791648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).