N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide

C12H16N2O3 — CID 55110602

IUPACN-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide
SMILESCc1ccc(NC(=O)C2COCCO2)cc1N
InChIInChI=1S/C12H16N2O3/c1-8-2-3-9(6-10(8)13)14-12(15)11-7-16-4-5-17-11/h2-3,6,11H,4-5,7,13H2,1H3,(H,14,15)
InChIKeyPWIRKHGDCKTNRI-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.93
Rot. Bonds2

About N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide

N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide (PubChem CID 55110602) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide
PubChem CID55110602
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC NameN-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide
SMILESCc1ccc(NC(=O)C2COCCO2)cc1N
InChIInChI=1S/C12H16N2O3/c1-8-2-3-9(6-10(8)13)14-12(15)11-7-16-4-5-17-11/h2-3,6,11H,4-5,7,13H2,1H3,(H,14,15)
InChIKeyPWIRKHGDCKTNRI-UHFFFAOYSA-N
XLogP0.93
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-methyl-4-sulfamoylphenyl)-1,4-dioxane-2-carboxamide
CID 62805272
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide
CID 49169137
N-(3-chloro-4-hydroxyphenyl)-1,4-dioxane-2-carboxamide
CID 64788498
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide
CID 116813578
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-1,4-dioxane-2-carboxamide
CID 76949528
N-(2-amino-5-methoxyphenyl)-1,4-dioxane-2-carboxamide
CID 63258036
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide
CID 63901328
N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide
CID 43662818
N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide
CID 47176741
N-(6-methoxy-3-pyridinyl)-1,4-dioxane-2-carboxamide
CID 47178164

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide (CID 55110602) is N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide is Cc1ccc(NC(=O)C2COCCO2)cc1N.
What is the InChIKey of N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide?
The InChIKey is PWIRKHGDCKTNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-2-3-9(6-10(8)13)14-12(15)11-7-16-4-5-17-11/h2-3,6,11H,4-5,7,13H2,1H3,(H,14,15).
What are the key properties of N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide?
N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide has a molecular weight of 236.27 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 55110602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).