4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide

C22H27N3O3 — CID 127350004

IUPAC4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide
SMILESCC1CN(Cc2ccccc2)CCCN1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27N3O3/c1-17-15-24(16-18-6-3-2-4-7-18)10-5-11-25(17)22(26)23-19-8-9-20-21(14-19)28-13-12-27-20/h2-4,6-9,14,17H,5,10-13,15-16H2,1H3,(H,23,26)
InChIKeyTVPOWTYTKJJZAI-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.59
Rot. Bonds3

About 4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide

4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide (PubChem CID 127350004) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide
PubChem CID127350004
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide
SMILESCC1CN(Cc2ccccc2)CCCN1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27N3O3/c1-17-15-24(16-18-6-3-2-4-7-18)10-5-11-25(17)22(26)23-19-8-9-20-21(14-19)28-13-12-27-20/h2-4,6-9,14,17H,5,10-13,15-16H2,1H3,(H,23,26)
InChIKeyTVPOWTYTKJJZAI-UHFFFAOYSA-N
XLogP3.59
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

(2S)-4-benzyl-2-methyl-N-[4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]piperazine-1-carboxamide
CID 95788889
4-benzyl-2-methyl-N-(5-propan-2-yl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide
CID 136528969
1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
CID 86944671
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 92683111
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide
CID 75467745
(2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide
CID 95775566
(2R)-4-benzyl-N-[3-(ethoxymethyl)phenyl]-2-methylpiperazine-1-carboxamide
CID 166231411
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43923161
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 24792295
4-benzyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-1,4-diazepane-1-carboxamide
CID 136527494
(4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone
CID 126824447
(3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 93491855

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide (CID 127350004) is 4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide is CC1CN(Cc2ccccc2)CCCN1C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide?
The InChIKey is TVPOWTYTKJJZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-17-15-24(16-18-6-3-2-4-7-18)10-5-11-25(17)22(26)23-19-8-9-20-21(14-19)28-13-12-27-20/h2-4,6-9,14,17H,5,10-13,15-16H2,1H3,(H,23,26).
What are the key properties of 4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide?
4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 127350004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).