N-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide

C32H49NO4 — CID 135214980

IUPACN-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide
SMILESC=CC(=O)NCCOC1CCC(c2ccc(C3OCC(C4CCC(CCCCC)CC4)CO3)cc2)CC1
InChIInChI=1S/C32H49NO4/c1-3-5-6-7-24-8-10-27(11-9-24)29-22-36-32(37-23-29)28-14-12-25(13-15-28)26-16-18-30(19-17-26)35-21-20-33-31(34)4-2/h4,12-15,24,26-27,29-30,32H,2-3,5-11,16-23H2,1H3,(H,33,34)
InChIKeyBFDRUPAMRIMCEQ-UHFFFAOYSA-N
MW511.75 g/mol
LogP7.08
Rot. Bonds12

About N-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide

N-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide (PubChem CID 135214980) has the molecular formula C32H49NO4 and a molecular weight of 511.75 g/mol. Its IUPAC name is N-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide
PubChem CID135214980
Molecular FormulaC32H49NO4
Molecular Weight511.75 g/mol
Exact Mass511.37
IUPAC NameN-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide
SMILESC=CC(=O)NCCOC1CCC(c2ccc(C3OCC(C4CCC(CCCCC)CC4)CO3)cc2)CC1
InChIInChI=1S/C32H49NO4/c1-3-5-6-7-24-8-10-27(11-9-24)29-22-36-32(37-23-29)28-14-12-25(13-15-28)26-16-18-30(19-17-26)35-21-20-33-31(34)4-2/h4,12-15,24,26-27,29-30,32H,2-3,5-11,16-23H2,1H3,(H,33,34)
InChIKeyBFDRUPAMRIMCEQ-UHFFFAOYSA-N
XLogP7.08
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.75
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide with MolForge

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Related Compounds

N-[2-[4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]ethyl]prop-2-enamide
CID 142281906
N-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide
CID 134244502
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
N-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]prop-2-enamide
CID 135214857
N-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide
CID 135214795
N-[[4-[3-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]prop-2-enamide
CID 134246290
[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
4-[4-(4-heptylcyclohexyl)cyclohexyl]phenol
CID 139983091
2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane
CID 19738712
1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene
CID 19738829
1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739262

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide?
The IUPAC name of N-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide (CID 135214980) is N-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide is C=CC(=O)NCCOC1CCC(c2ccc(C3OCC(C4CCC(CCCCC)CC4)CO3)cc2)CC1.
What is the InChIKey of N-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide?
The InChIKey is BFDRUPAMRIMCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO4/c1-3-5-6-7-24-8-10-27(11-9-24)29-22-36-32(37-23-29)28-14-12-25(13-15-28)26-16-18-30(19-17-26)35-21-20-33-31(34)4-2/h4,12-15,24,26-27,29-30,32H,2-3,5-11,16-23H2,1H3,(H,33,34).
What are the key properties of N-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide?
N-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide has a molecular weight of 511.75 g/mol, XLogP of 7.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide is sourced from PubChem (CID 135214980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).