4-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohex-3-en-1-amine

C27H46ClN3 — CID 58457787

About 4-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohex-3-en-1-amine

4-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohex-3-en-1-amine (PubChem CID 58457787) has the molecular formula C27H46ClN3 and a molecular weight of 448.14 g/mol. Its IUPAC name is 4-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohex-3-en-1-amine.

Molecular Properties

• Compound Name: 4-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohex-3-en-1-amine
• PubChem CID: 58457787
• Molecular Formula: C27H46ClN3
• Molecular Weight: 448.14 g/mol
• Exact Mass: 447.34
• IUPAC Name: 4-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohex-3-en-1-amine
• SMILES: CCNC1CC=C(CN[C@@H](CN2CC[C@H](C3=CC=C(Cl)CC3)C(C)(C)C2)C(C)C)CC1
• InChI: InChI=1S/C27H46ClN3/c1-6-29-24-13-7-21(8-14-24)17-30-26(20(2)3)18-31-16-15-25(27(4,5)19-31)22-9-11-23(28)12-10-22/h7,9,11,20,24-26,29-30H,6,8,10,12-19H2,1-5H3/t24?,25-,26+/m1/s1
• InChIKey: PWWNQGJBFRPQJJ-KBEVGPIXSA-N
• XLogP: 5.88
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.14
LogP ≤ 5	5.88
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 4-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohex-3-en-1-amine?

The IUPAC name of 4-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohex-3-en-1-amine (CID 58457787) is 4-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohex-3-en-1-amine.

What is the SMILES notation for 4-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohex-3-en-1-amine?

The canonical SMILES for 4-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohex-3-en-1-amine is CCNC1CC=C(CN[C@@H](CN2CC[C@H](C3=CC=C(Cl)CC3)C(C)(C)C2)C(C)C)CC1.

What is the InChIKey of 4-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohex-3-en-1-amine?

The InChIKey is PWWNQGJBFRPQJJ-KBEVGPIXSA-N. The full InChI is InChI=1S/C27H46ClN3/c1-6-29-24-13-7-21(8-14-24)17-30-26(20(2)3)18-31-16-15-25(27(4,5)19-31)22-9-11-23(28)12-10-22/h7,9,11,20,24-26,29-30H,6,8,10,12-19H2,1-5H3/t24?,25-,26+/m1/s1.

What are the key properties of 4-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohex-3-en-1-amine?

4-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohex-3-en-1-amine has a molecular weight of 448.14 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohex-3-en-1-amine is sourced from PubChem (CID 58457787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).