N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide

C18H25NO4 — CID 838037

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)NCCC2=CCCCC2)cc1OC
InChIInChI=1S/C18H25NO4/c1-21-15-12-17(23-3)16(22-2)11-14(15)18(20)19-10-9-13-7-5-4-6-8-13/h7,11-12H,4-6,8-10H2,1-3H3,(H,19,20)
InChIKeyBVTHKHGJFUXSEX-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.33
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide

N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide (PubChem CID 838037) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide
PubChem CID838037
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)NCCC2=CCCCC2)cc1OC
InChIInChI=1S/C18H25NO4/c1-21-15-12-17(23-3)16(22-2)11-14(15)18(20)19-10-9-13-7-5-4-6-8-13/h7,11-12H,4-6,8-10H2,1-3H3,(H,19,20)
InChIKeyBVTHKHGJFUXSEX-UHFFFAOYSA-N
XLogP3.33
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-5,6-dimethoxy-1H-indole-3-carboxamide
CID 113206869
N-[2-(cyclohexen-1-yl)ethyl]-2-methoxy-5-sulfamoylbenzamide
CID 25469750
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 27666325
N-[2-(cyclohexen-1-yl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 18108470
5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-ethoxybenzamide
CID 17352908
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 7585267
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2289204
N-[2-(cyclopenten-1-yl)ethyl]-2-hydroxy-5-methoxybenzamide
CID 103842410
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1000937
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)propanediamide
CID 108942996
N-[2-(cyclohexen-1-yl)ethyl]-2-fluoro-4-hydroxybenzamide
CID 103939869
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methylamino]acetamide
CID 108993937

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide (CID 838037) is N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide is COc1cc(OC)c(C(=O)NCCC2=CCCCC2)cc1OC.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide?
The InChIKey is BVTHKHGJFUXSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-21-15-12-17(23-3)16(22-2)11-14(15)18(20)19-10-9-13-7-5-4-6-8-13/h7,11-12H,4-6,8-10H2,1-3H3,(H,19,20).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide?
N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide has a molecular weight of 319.40 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide is sourced from PubChem (CID 838037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).