[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone;hydrochloride

C31H52ClN3O3 — CID 139906536

About [4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone;hydrochloride

[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone;hydrochloride (PubChem CID 139906536) has the molecular formula C31H52ClN3O3 and a molecular weight of 550.23 g/mol. Its IUPAC name is [4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone;hydrochloride.

Molecular Properties

• Compound Name: [4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone;hydrochloride
• PubChem CID: 139906536
• Molecular Formula: C31H52ClN3O3
• Molecular Weight: 550.23 g/mol
• Exact Mass: 549.37
• IUPAC Name: [4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone;hydrochloride
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N1CCC(CNCCCCNCC3CCCCC3)CC1)O2.Cl
• InChI: InChI=1S/C31H51N3O3.ClH/c1-22-23(2)29-27(24(3)28(22)35)12-15-31(4,37-29)30(36)34-18-13-26(14-19-34)21-33-17-9-8-16-32-20-25-10-6-5-7-11-25;/h25-26,32-33,35H,5-21H2,1-4H3;1H
• InChIKey: RNVPLGXFKNVYHY-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.23
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone;hydrochloride?

The IUPAC name of [4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone;hydrochloride (CID 139906536) is [4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone;hydrochloride.

What is the SMILES notation for [4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone;hydrochloride?

The canonical SMILES for [4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone;hydrochloride is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N1CCC(CNCCCCNCC3CCCCC3)CC1)O2.Cl.

What is the InChIKey of [4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone;hydrochloride?

The InChIKey is RNVPLGXFKNVYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O3.ClH/c1-22-23(2)29-27(24(3)28(22)35)12-15-31(4,37-29)30(36)34-18-13-26(14-19-34)21-33-17-9-8-16-32-20-25-10-6-5-7-11-25;/h25-26,32-33,35H,5-21H2,1-4H3;1H.

What are the key properties of [4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone;hydrochloride?

[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone;hydrochloride has a molecular weight of 550.23 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 139906536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).