3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-amine

C29H44ClN3 — CID 58457378

About 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-amine

3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-amine (PubChem CID 58457378) has the molecular formula C29H44ClN3 and a molecular weight of 470.15 g/mol. Its IUPAC name is 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-amine.

Molecular Properties

• Compound Name: 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-amine
• PubChem CID: 58457378
• Molecular Formula: C29H44ClN3
• Molecular Weight: 470.15 g/mol
• Exact Mass: 469.32
• IUPAC Name: 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-amine
• SMILES: CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NCC1C=C(C2C=C(N)CCC2)C=CC1
• InChI: InChI=1S/C29H44ClN3/c1-21(2)29(20-33-15-13-24(14-16-33)23-9-11-27(30)12-10-23)32-19-22-5-3-6-25(17-22)26-7-4-8-28(31)18-26/h3,6,9,11-12,17-18,21-24,26,29,32H,4-5,7-8,10,13-16,19-20,31H2,1-2H3/t22?,23?,26?,29-/m0/s1
• InChIKey: KTXDJRZEPHRTJF-DOHCLVCQSA-N
• XLogP: 6.16
• TPSA: 41.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.15
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-amine?

The IUPAC name of 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-amine (CID 58457378) is 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-amine.

What is the SMILES notation for 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-amine?

The canonical SMILES for 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-amine is CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NCC1C=C(C2C=C(N)CCC2)C=CC1.

What is the InChIKey of 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-amine?

The InChIKey is KTXDJRZEPHRTJF-DOHCLVCQSA-N. The full InChI is InChI=1S/C29H44ClN3/c1-21(2)29(20-33-15-13-24(14-16-33)23-9-11-27(30)12-10-23)32-19-22-5-3-6-25(17-22)26-7-4-8-28(31)18-26/h3,6,9,11-12,17-18,21-24,26,29,32H,4-5,7-8,10,13-16,19-20,31H2,1-2H3/t22?,23?,26?,29-/m0/s1.

What are the key properties of 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-amine?

3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-amine has a molecular weight of 470.15 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-amine is sourced from PubChem (CID 58457378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).