N-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C21H25NO5 — CID 50812660

IUPACN-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1cc2c(cc1C(=O)NCCOc1ccc(C)c(C)c1)OCCCO2
InChIInChI=1S/C21H25NO5/c1-14-5-6-16(11-15(14)2)25-10-7-22-21(23)17-12-19-20(13-18(17)24-3)27-9-4-8-26-19/h5-6,11-13H,4,7-10H2,1-3H3,(H,22,23)
InChIKeyIPJJEBNWBIFFOK-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.28
Rot. Bonds6

About N-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

N-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 50812660) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID50812660
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC NameN-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1cc2c(cc1C(=O)NCCOc1ccc(C)c(C)c1)OCCCO2
InChIInChI=1S/C21H25NO5/c1-14-5-6-16(11-15(14)2)25-10-7-22-21(23)17-12-19-20(13-18(17)24-3)27-9-4-8-26-19/h5-6,11-13H,4,7-10H2,1-3H3,(H,22,23)
InChIKeyIPJJEBNWBIFFOK-UHFFFAOYSA-N
XLogP3.28
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.28
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-methoxyethyl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 50812310
7-methoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812704
2,4,5-trimethoxy-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 8934968
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2,3,4-trimethoxybenzamide
CID 55747447
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methoxybenzamide
CID 110787875
6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55416510
N-[2-(4-chlorophenoxy)ethyl]-2-methoxy-5-methylbenzamide
CID 31336337
N-[2-(3,4-dimethylphenoxy)ethyl]-2-ethylbutanamide
CID 113101021
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 26710403
4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide
CID 2225637
N-[2-(4-tert-butylphenoxy)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24548392
ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate
CID 50812484

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of N-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 50812660) is N-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is COc1cc2c(cc1C(=O)NCCOc1ccc(C)c(C)c1)OCCCO2.
What is the InChIKey of N-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is IPJJEBNWBIFFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-14-5-6-16(11-15(14)2)25-10-7-22-21(23)17-12-19-20(13-18(17)24-3)27-9-4-8-26-19/h5-6,11-13H,4,7-10H2,1-3H3,(H,22,23).
What are the key properties of N-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
N-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 371.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 50812660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).