N-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C22H21NO3 — CID 51113425

IUPACN-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCN(Cc1cccc2ccccc12)C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H21NO3/c1-23(15-18-8-4-7-16-6-2-3-9-19(16)18)22(24)17-10-11-20-21(14-17)26-13-5-12-25-20/h2-4,6-11,14H,5,12-13,15H2,1H3
InChIKeyLBTIDHJHJIZDPW-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.27
Rot. Bonds3

About N-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 51113425) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is N-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID51113425
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC NameN-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCN(Cc1cccc2ccccc12)C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H21NO3/c1-23(15-18-8-4-7-16-6-2-3-9-19(16)18)22(24)17-10-11-20-21(14-17)26-13-5-12-25-20/h2-4,6-11,14H,5,12-13,15H2,1H3
InChIKeyLBTIDHJHJIZDPW-UHFFFAOYSA-N
XLogP4.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(naphthalen-1-ylmethyl)thiophene-2-carboxamide
CID 46082863
N,2,2-trimethyl-N-(naphthalen-1-ylmethyl)-3H-1-benzofuran-5-carboxamide
CID 91824677
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51181597
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
N-methyl-N-(naphthalen-1-ylmethyl)carbamoyl bromide
CID 115193849
N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18114578
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7535670
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100619235
N-[(2-ethoxy-3-pyridinyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 53184935
N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylbenzamide
CID 24544336
N-cyclopropyl-N-[(1-methylindol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 3651901

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 51113425) is N-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is CN(Cc1cccc2ccccc12)C(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is LBTIDHJHJIZDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-23(15-18-8-4-7-16-6-2-3-9-19(16)18)22(24)17-10-11-20-21(14-17)26-13-5-12-25-20/h2-4,6-11,14H,5,12-13,15H2,1H3.
What are the key properties of N-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 347.41 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 51113425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).