N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide

C16H20N4O3 — CID 131907809

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(Cn1cncn1)C(=O)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H20N4O3/c1-12(9-20-11-17-10-19-20)16(21)18-8-13-3-4-14-15(7-13)23-6-2-5-22-14/h3-4,7,10-12H,2,5-6,8-9H2,1H3,(H,18,21)
InChIKeyVOYOUNBMXBBVPT-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.39
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 131907809) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID131907809
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(Cn1cncn1)C(=O)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H20N4O3/c1-12(9-20-11-17-10-19-20)16(21)18-8-13-3-4-14-15(7-13)23-6-2-5-22-14/h3-4,7,10-12H,2,5-6,8-9H2,1H3,(H,18,21)
InChIKeyVOYOUNBMXBBVPT-UHFFFAOYSA-N
XLogP1.39
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 55096613
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3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanamide
CID 47097422
(2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94021113
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide
CID 60871279
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
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(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)propanamide
CID 115672887
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide (CID 131907809) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide is CC(Cn1cncn1)C(=O)NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is VOYOUNBMXBBVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-12(9-20-11-17-10-19-20)16(21)18-8-13-3-4-14-15(7-13)23-6-2-5-22-14/h3-4,7,10-12H,2,5-6,8-9H2,1H3,(H,18,21).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 316.36 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 131907809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).