methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate

C14H15N5O5 — CID 112521611

IUPACmethyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cn(CC(=O)Nc2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C14H15N5O5/c1-22-14(21)16-12-7-19(18-17-12)8-13(20)15-9-2-3-10-11(6-9)24-5-4-23-10/h2-3,6-7H,4-5,8H2,1H3,(H,15,20)(H,16,21)
InChIKeyBNAOIRBKTLBYAJ-UHFFFAOYSA-N
MW333.30 g/mol
LogP0.87
Rot. Bonds4

About methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate

methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112521611) has the molecular formula C14H15N5O5 and a molecular weight of 333.30 g/mol. Its IUPAC name is methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112521611
Molecular FormulaC14H15N5O5
Molecular Weight333.30 g/mol
Exact Mass333.11
IUPAC Namemethyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cn(CC(=O)Nc2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C14H15N5O5/c1-22-14(21)16-12-7-19(18-17-12)8-13(20)15-9-2-3-10-11(6-9)24-5-4-23-10/h2-3,6-7H,4-5,8H2,1H3,(H,15,20)(H,16,21)
InChIKeyBNAOIRBKTLBYAJ-UHFFFAOYSA-N
XLogP0.87
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
CID 66214852
N-(1,3-benzodioxol-5-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]acetamide
CID 62401336
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530768
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide
CID 5047489
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrol-1-ylacetamide
CID 110688633
diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852227
ethyl N-[1-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112525597
methyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]carbamate
CID 112989260
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
CID 82122330

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate (CID 112521611) is methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate is COC(=O)Nc1cn(CC(=O)Nc2ccc3c(c2)OCCO3)nn1.
What is the InChIKey of methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is BNAOIRBKTLBYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O5/c1-22-14(21)16-12-7-19(18-17-12)8-13(20)15-9-2-3-10-11(6-9)24-5-4-23-10/h2-3,6-7H,4-5,8H2,1H3,(H,15,20)(H,16,21).
What are the key properties of methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate?
methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 333.30 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112521611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).