3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide

C21H27NO5 — CID 113100338

IUPAC3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
SMILESCOc1cc(C(=O)NCCOc2ccc(C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C21H27NO5/c1-14(2)15-6-8-17(9-7-15)27-11-10-22-21(23)16-12-18(24-3)20(26-5)19(13-16)25-4/h6-9,12-14H,10-11H2,1-5H3,(H,22,23)
InChIKeyKQEGPCSDTQHOQO-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.64
Rot. Bonds9

About 3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide

3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide (PubChem CID 113100338) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
PubChem CID113100338
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
SMILESCOc1cc(C(=O)NCCOc2ccc(C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C21H27NO5/c1-14(2)15-6-8-17(9-7-15)27-11-10-22-21(23)16-12-18(24-3)20(26-5)19(13-16)25-4/h6-9,12-14H,10-11H2,1-5H3,(H,22,23)
InChIKeyKQEGPCSDTQHOQO-UHFFFAOYSA-N
XLogP3.64
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-3,4,5-trimethoxybenzamide
CID 2295339
3-bromo-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100329
sodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate
CID 23698334
3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide
CID 113101112
3,5-dimethoxy-N-[2-(4-methoxyphenoxy)ethyl]-4-phenylmethoxybenzamide
CID 41443073
2-ethyl-N-[2-(4-propan-2-ylphenoxy)ethyl]butanamide
CID 113100320
N-[2-(2-ethylphenoxy)ethyl]-3,4,5-trimethoxybenzamide
CID 113099864
3,4,5-trimethoxy-N-(3-phenylbutyl)benzamide
CID 110357561
N-[2-(2,3-dimethoxyphenoxy)ethyl]-3,5-dimethoxybenzamide
CID 113101923
3,4,5-trimethoxy-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174588
N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-4-methoxynaphthalene-2-carboxamide
CID 11164885
3,5-dimethoxy-N-[2-(4-methylphenoxy)ethyl]-4-phenylmethoxybenzamide
CID 9456714

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide (CID 113100338) is 3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide is COc1cc(C(=O)NCCOc2ccc(C(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide?
The InChIKey is KQEGPCSDTQHOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-14(2)15-6-8-17(9-7-15)27-11-10-22-21(23)16-12-18(24-3)20(26-5)19(13-16)25-4/h6-9,12-14H,10-11H2,1-5H3,(H,22,23).
What are the key properties of 3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide?
3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide has a molecular weight of 373.45 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide is sourced from PubChem (CID 113100338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).