2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone — IUPAC name, SMILES, InChIKey & properties

Name: 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 159064185) has the molecular formula C85H112N8O6S2 and a molecular weight of 1406.01 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

Compound Name	2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
PubChem CID	159064185
Molecular Formula	C85H112N8O6S2
Molecular Weight	1406.01 g/mol
Exact Mass	1404.81
IUPAC Name	2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
SMILES	C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)CCCCS(C)(=O)=O)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)CNCCOC)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)CNCCSC)cc2C2=CCC(C)(C)CC2)[nH]1
InChI	InChI=1S/C29H38N2O3S.C28H37N3O2.C28H37N3OS/c1-7-24-20-30-27(31-24)26(32)18-22-10-11-23(29(4,5)14-8-9-17-35(6,33)34)19-25(22)21-12-15-28(2,3)16-13-21;21-7-23-18-30-26(31-23)25(32)16-21-8-9-22(28(4,5)19-29-14-15-33-6)17-24(21)20-10-12-27(2,3)13-11-20/h1,10-12,19-20H,8-9,13-18H2,2-6H3,(H,30,31);21,8-10,17-18,29H,11-16,19H2,2-6H3,(H,30,31)
InChIKey	JYVRSRHGYWBUKF-UHFFFAOYSA-N
XLogP	16.47
TPSA	204.68 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	30
Heavy Atoms	101
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1406.01
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Analyze 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (CID 159064185) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)CCCCS(C)(=O)=O)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)CNCCOC)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)CNCCSC)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The InChIKey is JYVRSRHGYWBUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3S.C28H37N3O2.C28H37N3OS/c1-7-24-20-30-27(31-24)26(32)18-22-10-11-23(29(4,5)14-8-9-17-35(6,33)34)19-25(22)21-12-15-28(2,3)16-13-21;2*1-7-23-18-30-26(31-23)25(32)16-21-8-9-22(28(4,5)19-29-14-15-33-6)17-24(21)20-10-12-27(2,3)13-11-20/h1,10-12,19-20H,8-9,13-18H2,2-6H3,(H,30,31);2*1,8-10,17-18,29H,11-16,19H2,2-6H3,(H,30,31).

What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

Where does this data come from?

All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 159064185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).