N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide

C16H23NO4 — CID 100602846

IUPACN-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
SMILESCOCCCNC(=O)c1ccc2c(c1)OCC(C)(C)CO2
InChIInChI=1S/C16H23NO4/c1-16(2)10-20-13-6-5-12(9-14(13)21-11-16)15(18)17-7-4-8-19-3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,17,18)
InChIKeyFJAQCBUPTWTARV-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.25
Rot. Bonds5

About N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide

N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide (PubChem CID 100602846) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
PubChem CID100602846
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC NameN-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
SMILESCOCCCNC(=O)c1ccc2c(c1)OCC(C)(C)CO2
InChIInChI=1S/C16H23NO4/c1-16(2)10-20-13-6-5-12(9-14(13)21-11-16)15(18)17-7-4-8-19-3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,17,18)
InChIKeyFJAQCBUPTWTARV-UHFFFAOYSA-N
XLogP2.25
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.25
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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Related Compounds

3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
CID 100604062
N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604159
N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767
N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542972
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N-(3-cyclopentyloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 49002568
1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
CID 117376239
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide
CID 103708735
N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 62665672
4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid
CID 18989988
(E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 100606099

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide (CID 100602846) is N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide is COCCCNC(=O)c1ccc2c(c1)OCC(C)(C)CO2.
What is the InChIKey of N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide?
The InChIKey is FJAQCBUPTWTARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2)10-20-13-6-5-12(9-14(13)21-11-16)15(18)17-7-4-8-19-3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,17,18).
What are the key properties of N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide?
N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide has a molecular weight of 293.36 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 100602846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).