N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C18H19NO3 — CID 27259757

IUPACN-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C18H19NO3/c1-13-3-5-14(6-4-13)12-19-18(20)15-7-8-16-17(11-15)22-10-2-9-21-16/h3-8,11H,2,9-10,12H2,1H3,(H,19,20)
InChIKeyWIIBLPVHTQAECD-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.09
Rot. Bonds3

About N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 27259757) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID27259757
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC NameN-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C18H19NO3/c1-13-3-5-14(6-4-13)12-19-18(20)15-7-8-16-17(11-15)22-10-2-9-21-16/h3-8,11H,2,9-10,12H2,1H3,(H,19,20)
InChIKeyWIIBLPVHTQAECD-UHFFFAOYSA-N
XLogP3.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N-[(4-acetamidophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18154098
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 32964700
N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 60735915
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 27761306
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide
CID 164692396
N-[(3,4-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617256

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 27259757) is N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is WIIBLPVHTQAECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-3-5-14(6-4-13)12-19-18(20)15-7-8-16-17(11-15)22-10-2-9-21-16/h3-8,11H,2,9-10,12H2,1H3,(H,19,20).
What are the key properties of N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 297.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 27259757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).