N-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide

C21H29NO4 — CID 2973117

IUPACN-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCOC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H29NO4/c1-24-18-8-17(9-19(10-18)25-2)20(23)22-3-4-26-21-11-14-5-15(12-21)7-16(6-14)13-21/h8-10,14-16H,3-7,11-13H2,1-2H3,(H,22,23)
InChIKeyHROMVHROBVKTMP-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.42
Rot. Bonds7

About N-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide

N-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide (PubChem CID 2973117) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide
PubChem CID2973117
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCOC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H29NO4/c1-24-18-8-17(9-19(10-18)25-2)20(23)22-3-4-26-21-11-14-5-15(12-21)7-16(6-14)13-21/h8-10,14-16H,3-7,11-13H2,1-2H3,(H,22,23)
InChIKeyHROMVHROBVKTMP-UHFFFAOYSA-N
XLogP3.42
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide (CID 2973117) is N-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCCOC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide?
The InChIKey is HROMVHROBVKTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-24-18-8-17(9-19(10-18)25-2)20(23)22-3-4-26-21-11-14-5-15(12-21)7-16(6-14)13-21/h8-10,14-16H,3-7,11-13H2,1-2H3,(H,22,23).
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide?
N-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide has a molecular weight of 359.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 2973117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).