1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde

C17H24N4O3 — CID 142956171

IUPAC1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde
SMILESCN(CCc1ccccc1)CC1N(CC=O)C(=O)CN(C)N1C=O
InChIInChI=1S/C17H24N4O3/c1-18(9-8-15-6-4-3-5-7-15)12-16-20(10-11-22)17(24)13-19(2)21(16)14-23/h3-7,11,14,16H,8-10,12-13H2,1-2H3
InChIKeyCCRWQZMMMJGYLH-UHFFFAOYSA-N
MW332.40 g/mol
LogP-0.17
Rot. Bonds8

About 1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde

1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde (PubChem CID 142956171) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde.

Molecular Properties

Compound Name1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde
PubChem CID142956171
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde
SMILESCN(CCc1ccccc1)CC1N(CC=O)C(=O)CN(C)N1C=O
InChIInChI=1S/C17H24N4O3/c1-18(9-8-15-6-4-3-5-7-15)12-16-20(10-11-22)17(24)13-19(2)21(16)14-23/h3-7,11,14,16H,8-10,12-13H2,1-2H3
InChIKeyCCRWQZMMMJGYLH-UHFFFAOYSA-N
XLogP-0.17
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde with MolForge

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Related Compounds

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CID 65487102
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CID 3065791

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde?
The IUPAC name of 1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde (CID 142956171) is 1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde.
What is the SMILES notation for 1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde?
The canonical SMILES for 1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde is CN(CCc1ccccc1)CC1N(CC=O)C(=O)CN(C)N1C=O.
What is the InChIKey of 1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde?
The InChIKey is CCRWQZMMMJGYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-18(9-8-15-6-4-3-5-7-15)12-16-20(10-11-22)17(24)13-19(2)21(16)14-23/h3-7,11,14,16H,8-10,12-13H2,1-2H3.
What are the key properties of 1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde?
1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde has a molecular weight of 332.40 g/mol, XLogP of -0.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde is sourced from PubChem (CID 142956171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).