[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate

C36H52N2O6 — CID 76694614

IUPAC[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate
SMILESCOc1ccc(C(CN(C)C)C2(OC(=O)Oc3ccc(CNC(=O)CCCCC=CC(C)C)cc3OC)CCCCC2)cc1
InChIInChI=1S/C36H52N2O6/c1-27(2)14-10-7-8-11-15-34(39)37-25-28-16-21-32(33(24-28)42-6)43-35(40)44-36(22-12-9-13-23-36)31(26-38(3)4)29-17-19-30(41-5)20-18-29/h10,14,16-21,24,27,31H,7-9,11-13,15,22-23,25-26H2,1-6H3,(H,37,39)
InChIKeyVXIZTGINLAUGRT-UHFFFAOYSA-N
MW608.82 g/mol
LogP7.66
Rot. Bonds16

About [1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate

[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate (PubChem CID 76694614) has the molecular formula C36H52N2O6 and a molecular weight of 608.82 g/mol. Its IUPAC name is [1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate.

Molecular Properties

Compound Name[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate
PubChem CID76694614
Molecular FormulaC36H52N2O6
Molecular Weight608.82 g/mol
Exact Mass608.38
IUPAC Name[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate
SMILESCOc1ccc(C(CN(C)C)C2(OC(=O)Oc3ccc(CNC(=O)CCCCC=CC(C)C)cc3OC)CCCCC2)cc1
InChIInChI=1S/C36H52N2O6/c1-27(2)14-10-7-8-11-15-34(39)37-25-28-16-21-32(33(24-28)42-6)43-35(40)44-36(22-12-9-13-23-36)31(26-38(3)4)29-17-19-30(41-5)20-18-29/h10,14,16-21,24,27,31H,7-9,11-13,15,22-23,25-26H2,1-6H3,(H,37,39)
InChIKeyVXIZTGINLAUGRT-UHFFFAOYSA-N
XLogP7.66
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.82
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate with MolForge

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Related Compounds

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate
CID 143320648
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
CID 130381092
[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium
CID 130381086
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
(4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
CID 88979114
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate
CID 130381089
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
(E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
CID 145358648

Frequently Asked Questions

What is the IUPAC name of [1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate?
The IUPAC name of [1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate (CID 76694614) is [1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate.
What is the SMILES notation for [1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate?
The canonical SMILES for [1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate is COc1ccc(C(CN(C)C)C2(OC(=O)Oc3ccc(CNC(=O)CCCCC=CC(C)C)cc3OC)CCCCC2)cc1.
What is the InChIKey of [1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate?
The InChIKey is VXIZTGINLAUGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O6/c1-27(2)14-10-7-8-11-15-34(39)37-25-28-16-21-32(33(24-28)42-6)43-35(40)44-36(22-12-9-13-23-36)31(26-38(3)4)29-17-19-30(41-5)20-18-29/h10,14,16-21,24,27,31H,7-9,11-13,15,22-23,25-26H2,1-6H3,(H,37,39).
What are the key properties of [1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate?
[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate has a molecular weight of 608.82 g/mol, XLogP of 7.66, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate is sourced from PubChem (CID 76694614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).