6-[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]cyclohexa-2,4-dien-1-amine

C29H42ClN3 — CID 58457743

About 6-[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]cyclohexa-2,4-dien-1-amine

6-[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]cyclohexa-2,4-dien-1-amine (PubChem CID 58457743) has the molecular formula C29H42ClN3 and a molecular weight of 468.13 g/mol. Its IUPAC name is 6-[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]cyclohexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: 6-[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]cyclohexa-2,4-dien-1-amine
• PubChem CID: 58457743
• Molecular Formula: C29H42ClN3
• Molecular Weight: 468.13 g/mol
• Exact Mass: 467.31
• IUPAC Name: 6-[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]cyclohexa-2,4-dien-1-amine
• SMILES: CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NCC1C=C(C2C=CC=CC2N)C=CC1
• InChI: InChI=1S/C29H42ClN3/c1-21(2)29(20-33-16-14-24(15-17-33)23-10-12-26(30)13-11-23)32-19-22-6-5-7-25(18-22)27-8-3-4-9-28(27)31/h3-5,7-10,12-13,18,21-24,27-29,32H,6,11,14-17,19-20,31H2,1-2H3/t22?,23?,27?,28?,29-/m0/s1
• InChIKey: VEYUNAIEDVRZET-LMDWPUKYSA-N
• XLogP: 5.58
• 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	468.13
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[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]cyclohexa-2,4-dien-1-amine?

The IUPAC name of 6-[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]cyclohexa-2,4-dien-1-amine (CID 58457743) is 6-[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]cyclohexa-2,4-dien-1-amine.

What is the SMILES notation for 6-[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]cyclohexa-2,4-dien-1-amine?

The canonical SMILES for 6-[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]cyclohexa-2,4-dien-1-amine is CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NCC1C=C(C2C=CC=CC2N)C=CC1.

What is the InChIKey of 6-[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]cyclohexa-2,4-dien-1-amine?

The InChIKey is VEYUNAIEDVRZET-LMDWPUKYSA-N. The full InChI is InChI=1S/C29H42ClN3/c1-21(2)29(20-33-16-14-24(15-17-33)23-10-12-26(30)13-11-23)32-19-22-6-5-7-25(18-22)27-8-3-4-9-28(27)31/h3-5,7-10,12-13,18,21-24,27-29,32H,6,11,14-17,19-20,31H2,1-2H3/t22?,23?,27?,28?,29-/m0/s1.

What are the key properties of 6-[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]cyclohexa-2,4-dien-1-amine?

6-[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]cyclohexa-2,4-dien-1-amine has a molecular weight of 468.13 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[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]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 58457743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).