N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide

C22H23N3O3 — CID 55579728

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESCC(NC(=O)c1ccc(Cn2cccn2)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23N3O3/c1-16(19-8-9-20-21(14-19)28-13-3-12-27-20)24-22(26)18-6-4-17(5-7-18)15-25-11-2-10-23-25/h2,4-11,14,16H,3,12-13,15H2,1H3,(H,24,26)
InChIKeyWTRLTZSQZMMNMV-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.58
Rot. Bonds5

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide (PubChem CID 55579728) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
PubChem CID55579728
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESCC(NC(=O)c1ccc(Cn2cccn2)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23N3O3/c1-16(19-8-9-20-21(14-19)28-13-3-12-27-20)24-22(26)18-6-4-17(5-7-18)15-25-11-2-10-23-25/h2,4-11,14,16H,3,12-13,15H2,1H3,(H,24,26)
InChIKeyWTRLTZSQZMMNMV-UHFFFAOYSA-N
XLogP3.58
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94029203
4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
CID 55580358
N-[(1R)-1-(furan-2-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 42102024
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
CID 95279663
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
CID 95279664
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27211907
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide
CID 51323882
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51325897
4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide
CID 56545585

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide (CID 55579728) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide is CC(NC(=O)c1ccc(Cn2cccn2)cc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is WTRLTZSQZMMNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-16(19-8-9-20-21(14-19)28-13-3-12-27-20)24-22(26)18-6-4-17(5-7-18)15-25-11-2-10-23-25/h2,4-11,14,16H,3,12-13,15H2,1H3,(H,24,26).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 377.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 55579728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).