N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide

C13H18N2O3 — CID 43662818

IUPACN-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide
SMILESCNCc1cccc(NC(=O)C2COCCO2)c1
InChIInChI=1S/C13H18N2O3/c1-14-8-10-3-2-4-11(7-10)15-13(16)12-9-17-5-6-18-12/h2-4,7,12,14H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyCZYWZQVCKBFNKP-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.76
Rot. Bonds4

About N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide

N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide (PubChem CID 43662818) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide
PubChem CID43662818
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide
SMILESCNCc1cccc(NC(=O)C2COCCO2)c1
InChIInChI=1S/C13H18N2O3/c1-14-8-10-3-2-4-11(7-10)15-13(16)12-9-17-5-6-18-12/h2-4,7,12,14H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyCZYWZQVCKBFNKP-UHFFFAOYSA-N
XLogP0.76
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(methylaminomethyl)phenyl]oxolane-2-carboxamide
CID 43601839
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide
CID 47176741
N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 62797794
N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide
CID 55110602
N-[3-(methylaminomethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 43601787
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide
CID 49169137
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 110918378
(2R)-N-[3-(3-methylanilino)-3-oxopropyl]-1,4-dioxane-2-carboxamide
CID 95200054
N-(3-chloro-4-hydroxyphenyl)-1,4-dioxane-2-carboxamide
CID 64788498
N-[3-(methylaminomethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 119441088

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide (CID 43662818) is N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide is CNCc1cccc(NC(=O)C2COCCO2)c1.
What is the InChIKey of N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide?
The InChIKey is CZYWZQVCKBFNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-14-8-10-3-2-4-11(7-10)15-13(16)12-9-17-5-6-18-12/h2-4,7,12,14H,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide?
N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide has a molecular weight of 250.30 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 43662818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).