N-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride

C14H20ClN3O4 — CID 120603354

IUPACN-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)c1ccccc1NC(=O)C1COCCO1
InChIInChI=1S/C14H19N3O4.ClH/c15-5-6-16-13(18)10-3-1-2-4-11(10)17-14(19)12-9-20-7-8-21-12;/h1-4,12H,5-9,15H2,(H,16,18)(H,17,19);1H
InChIKeyJMAWSSUBCBMQKI-UHFFFAOYSA-N
MW329.78 g/mol
LogP0.15
Rot. Bonds5

About N-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride

N-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride (PubChem CID 120603354) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is N-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride
PubChem CID120603354
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC NameN-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)c1ccccc1NC(=O)C1COCCO1
InChIInChI=1S/C14H19N3O4.ClH/c15-5-6-16-13(18)10-3-1-2-4-11(10)17-14(19)12-9-20-7-8-21-12;/h1-4,12H,5-9,15H2,(H,16,18)(H,17,19);1H
InChIKeyJMAWSSUBCBMQKI-UHFFFAOYSA-N
XLogP0.15
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,4-dioxane-2-carbonylamino)benzoic acid
CID 43353060
N-(2-aminoethyl)-2-(cyclohexanecarbonylamino)benzamide;hydrochloride
CID 120604417
N-(2-aminoethyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]benzamide;hydrochloride
CID 120603623
N-(2-aminoethyl)-2-[(2-methylcyclopentanecarbonyl)amino]benzamide
CID 107181192
N-(2-aminoethyl)-2-[(2-ethoxycyclopropanecarbonyl)amino]benzamide;hydrochloride
CID 120604335
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
N-(2-aminoethyl)-2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]benzamide;hydrochloride
CID 120603955
N-(2-aminoethyl)-2-[[2-(2-methylphenyl)cyclopropanecarbonyl]amino]benzamide
CID 120603302
N-(2-aminoethyl)-2-(dimethylcarbamoylamino)benzamide
CID 107000060
N-(2-aminoethyl)-2-[3-(oxolan-2-ylmethoxy)propanoylamino]benzamide;hydrochloride
CID 120603852
N-(2-aminoethyl)-2-[(2-cycloheptylacetyl)amino]benzamide
CID 120604092

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride (CID 120603354) is N-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride is Cl.NCCNC(=O)c1ccccc1NC(=O)C1COCCO1.
What is the InChIKey of N-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride?
The InChIKey is JMAWSSUBCBMQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4.ClH/c15-5-6-16-13(18)10-3-1-2-4-11(10)17-14(19)12-9-20-7-8-21-12;/h1-4,12H,5-9,15H2,(H,16,18)(H,17,19);1H.
What are the key properties of N-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride?
N-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride has a molecular weight of 329.78 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120603354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).