N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine;methane;tetrahydrate

C25H59ClN4O4 — CID 161050554

About N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine;methane;tetrahydrate

N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine;methane;tetrahydrate (PubChem CID 161050554) has the molecular formula C25H59ClN4O4 and a molecular weight of 515.22 g/mol. Its IUPAC name is N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine;methane;tetrahydrate.

Molecular Properties

• Compound Name: N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine;methane;tetrahydrate
• PubChem CID: 161050554
• Molecular Formula: C25H59ClN4O4
• Molecular Weight: 515.22 g/mol
• Exact Mass: 514.42
• IUPAC Name: N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine;methane;tetrahydrate
• SMILES: C.CC(C)NCNCCN[C@@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O.O
• InChI: InChI=1S/C24H47ClN4.CH4.4H2O/c1-18(2)23(27-13-12-26-17-28-19(3)4)15-29-14-11-22(24(5,6)16-29)20-7-9-21(25)10-8-20;;;;;/h9,18-20,22-23,26-28H,7-8,10-17H2,1-6H3;1H4;4*1H2/t20?,22?,23-;;;;;/m0...../s1
• InChIKey: LSIJRVMWXRBILF-YVRGSEHUSA-N
• XLogP: 1.75
• TPSA: 165.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.22
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine;methane;tetrahydrate?

The IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine;methane;tetrahydrate (CID 161050554) is N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine;methane;tetrahydrate.

What is the SMILES notation for N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine;methane;tetrahydrate?

The canonical SMILES for N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine;methane;tetrahydrate is C.CC(C)NCNCCN[C@@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O.O.

What is the InChIKey of N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine;methane;tetrahydrate?

The InChIKey is LSIJRVMWXRBILF-YVRGSEHUSA-N. The full InChI is InChI=1S/C24H47ClN4.CH4.4H2O/c1-18(2)23(27-13-12-26-17-28-19(3)4)15-29-14-11-22(24(5,6)16-29)20-7-9-21(25)10-8-20;;;;;/h9,18-20,22-23,26-28H,7-8,10-17H2,1-6H3;1H4;4*1H2/t20?,22?,23-;;;;;/m0...../s1.

What are the key properties of N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine;methane;tetrahydrate?

N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine;methane;tetrahydrate has a molecular weight of 515.22 g/mol, XLogP of 1.75, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine;methane;tetrahydrate is sourced from PubChem (CID 161050554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).