1-N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-N-oxidocyclohexa-1,3-diene-1,3-diamine

C24H39ClN3O- — CID 58457597

About 1-N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-N-oxidocyclohexa-1,3-diene-1,3-diamine

1-N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-N-oxidocyclohexa-1,3-diene-1,3-diamine (PubChem CID 58457597) has the molecular formula C24H39ClN3O- and a molecular weight of 421.05 g/mol. Its IUPAC name is 1-N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-N-oxidocyclohexa-1,3-diene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-N-oxidocyclohexa-1,3-diene-1,3-diamine
• PubChem CID: 58457597
• Molecular Formula: C24H39ClN3O-
• Molecular Weight: 421.05 g/mol
• Exact Mass: 420.28
• IUPAC Name: 1-N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-N-oxidocyclohexa-1,3-diene-1,3-diamine
• SMILES: CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)NC1=CC(N[O-])=CCC1
• InChI: InChI=1S/C24H39ClN3O/c1-17(2)23(26-20-6-5-7-21(14-20)27-29)15-28-13-12-22(24(3,4)16-28)18-8-10-19(25)11-9-18/h7-8,10,14,17-19,22-23,26-27H,5-6,9,11-13,15-16H2,1-4H3/q-1/t18?,19?,22-,23+/m1/s1
• InChIKey: WDCOITORJAQKNB-QCTQWFPSSA-N
• XLogP: 5.17
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.05
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-N-oxidocyclohexa-1,3-diene-1,3-diamine?

The IUPAC name of 1-N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-N-oxidocyclohexa-1,3-diene-1,3-diamine (CID 58457597) is 1-N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-N-oxidocyclohexa-1,3-diene-1,3-diamine.

What is the SMILES notation for 1-N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-N-oxidocyclohexa-1,3-diene-1,3-diamine?

The canonical SMILES for 1-N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-N-oxidocyclohexa-1,3-diene-1,3-diamine is CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)NC1=CC(N[O-])=CCC1.

What is the InChIKey of 1-N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-N-oxidocyclohexa-1,3-diene-1,3-diamine?

The InChIKey is WDCOITORJAQKNB-QCTQWFPSSA-N. The full InChI is InChI=1S/C24H39ClN3O/c1-17(2)23(26-20-6-5-7-21(14-20)27-29)15-28-13-12-22(24(3,4)16-28)18-8-10-19(25)11-9-18/h7-8,10,14,17-19,22-23,26-27H,5-6,9,11-13,15-16H2,1-4H3/q-1/t18?,19?,22-,23+/m1/s1.

What are the key properties of 1-N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-N-oxidocyclohexa-1,3-diene-1,3-diamine?

1-N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-N-oxidocyclohexa-1,3-diene-1,3-diamine has a molecular weight of 421.05 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-N-oxidocyclohexa-1,3-diene-1,3-diamine is sourced from PubChem (CID 58457597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).