N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide

C14H19N3O4 — CID 62798498

IUPACN-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide
SMILESNC(=O)CN(Cc1ccccc1N)C(=O)C1COCCO1
InChIInChI=1S/C14H19N3O4/c15-11-4-2-1-3-10(11)7-17(8-13(16)18)14(19)12-9-20-5-6-21-12/h1-4,12H,5-9,15H2,(H2,16,18)
InChIKeyPYSAZLXDQSEVLK-UHFFFAOYSA-N
MW293.32 g/mol
LogP-0.50
Rot. Bonds5

About N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide

N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide (PubChem CID 62798498) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide
PubChem CID62798498
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC NameN-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide
SMILESNC(=O)CN(Cc1ccccc1N)C(=O)C1COCCO1
InChIInChI=1S/C14H19N3O4/c15-11-4-2-1-3-10(11)7-17(8-13(16)18)14(19)12-9-20-5-6-21-12/h1-4,12H,5-9,15H2,(H2,16,18)
InChIKeyPYSAZLXDQSEVLK-UHFFFAOYSA-N
XLogP-0.50
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]oxolane-3-carboxamide
CID 61272179
2-[acetyl-[(2-aminophenyl)methyl]amino]acetamide
CID 43461279
2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid
CID 129466920
N,N-bis(2-amino-2-oxoethyl)-2-(2-aminophenyl)acetamide
CID 55157593
2-(N-[(2R)-1,4-dioxane-2-carbonyl]anilino)acetic acid
CID 93332772
N-[(2-aminophenyl)methyl]-N-methyloxolane-2-carboxamide
CID 43458438
(2S)-N-(2-amino-2-oxoethyl)-N-[(4-phenylphenyl)methyl]oxolane-2-carboxamide
CID 94537928
2-[(2-aminophenyl)methyl-[(2-fluorophenyl)methyl]amino]acetamide
CID 43461380
N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-2-methylpyrazole-3-carboxamide
CID 62921137
N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-3-methylthiophene-2-carboxamide
CID 43461291
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide
CID 95318377
(2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 94160529

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide (CID 62798498) is N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide is NC(=O)CN(Cc1ccccc1N)C(=O)C1COCCO1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide?
The InChIKey is PYSAZLXDQSEVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c15-11-4-2-1-3-10(11)7-17(8-13(16)18)14(19)12-9-20-5-6-21-12/h1-4,12H,5-9,15H2,(H2,16,18).
What are the key properties of N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide?
N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide has a molecular weight of 293.32 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 62798498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).