N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde

C17H25N3O4 — CID 172604910

IUPACN,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde
SMILESCCN(C)C.Cc1ccc(OCC=O)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C13H14N2O4.C4H11N/c1-9-2-3-10(19-7-6-16)8-11(9)15-5-4-12(17)14-13(15)18;1-4-5(2)3/h2-3,6,8H,4-5,7H2,1H3,(H,14,17,18);4H2,1-3H3
InChIKeyPRBUIEPHALNIBP-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.59
Rot. Bonds5

About N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde

N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde (PubChem CID 172604910) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde.

Molecular Properties

Compound NameN,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde
PubChem CID172604910
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC NameN,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde
SMILESCCN(C)C.Cc1ccc(OCC=O)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C13H14N2O4.C4H11N/c1-9-2-3-10(19-7-6-16)8-11(9)15-5-4-12(17)14-13(15)18;1-4-5(2)3/h2-3,6,8H,4-5,7H2,1H3,(H,14,17,18);4H2,1-3H3
InChIKeyPRBUIEPHALNIBP-UHFFFAOYSA-N
XLogP1.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde?
The IUPAC name of N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde (CID 172604910) is N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde.
What is the SMILES notation for N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde?
The canonical SMILES for N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde is CCN(C)C.Cc1ccc(OCC=O)cc1N1CCC(=O)NC1=O.
What is the InChIKey of N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde?
The InChIKey is PRBUIEPHALNIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4.C4H11N/c1-9-2-3-10(19-7-6-16)8-11(9)15-5-4-12(17)14-13(15)18;1-4-5(2)3/h2-3,6,8H,4-5,7H2,1H3,(H,14,17,18);4H2,1-3H3.
What are the key properties of N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde?
N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde has a molecular weight of 335.40 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde is sourced from PubChem (CID 172604910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).