acetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide

C25H43N5O4 — CID 143145708

IUPACacetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide
SMILESCC=O.CCCCOCCCN(C)CC1N(CC)C(=O)CN(C)N1C(=O)NCc1ccccc1
InChIInChI=1S/C23H39N5O3.C2H4O/c1-5-7-15-31-16-11-14-25(3)18-21-27(6-2)22(29)19-26(4)28(21)23(30)24-17-20-12-9-8-10-13-20;1-2-3/h8-10,12-13,21H,5-7,11,14-19H2,1-4H3,(H,24,30);2H,1H3
InChIKeyWVBGXLJAEBNHJT-UHFFFAOYSA-N
MW477.65 g/mol
LogP2.58
Rot. Bonds12

About acetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide

acetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide (PubChem CID 143145708) has the molecular formula C25H43N5O4 and a molecular weight of 477.65 g/mol. Its IUPAC name is acetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide.

Molecular Properties

Compound Nameacetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide
PubChem CID143145708
Molecular FormulaC25H43N5O4
Molecular Weight477.65 g/mol
Exact Mass477.33
IUPAC Nameacetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide
SMILESCC=O.CCCCOCCCN(C)CC1N(CC)C(=O)CN(C)N1C(=O)NCc1ccccc1
InChIInChI=1S/C23H39N5O3.C2H4O/c1-5-7-15-31-16-11-14-25(3)18-21-27(6-2)22(29)19-26(4)28(21)23(30)24-17-20-12-9-8-10-13-20;1-2-3/h8-10,12-13,21H,5-7,11,14-19H2,1-4H3,(H,24,30);2H,1H3
InChIKeyWVBGXLJAEBNHJT-UHFFFAOYSA-N
XLogP2.58
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide
CID 143145591
N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide
CID 88895949
1-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-5-oxo-4-(2-oxoethyl)-1,2,4-triazinane-2-carbaldehyde
CID 142956171
(6S,9aS)-N-benzyl-8-butyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889747
(6S,9aS)-N-benzyl-8-heptyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888462
(6S,9aS)-N-benzyl-6-butan-2-yl-8-hexyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888185
(6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145354
2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58887905
2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one
CID 143145536
N-benzyl-4-[(2S,4E)-8-hydroxy-4-methyl-1-oxodeca-4,6,9-trien-2-yl]-1-methyl-3-[[methyl(quinolin-8-ylmethyl)amino]methyl]-5-oxo-1,2,4-triazinane-2-carboxamide
CID 142233362
(6S,9aS)-N-benzyl-8-butyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889661
(6S,9aS)-N,6-dibenzyl-2-methyl-4,7-dioxo-8-(2-phenylmethoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889110

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide?
The IUPAC name of acetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide (CID 143145708) is acetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide.
What is the SMILES notation for acetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide?
The canonical SMILES for acetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide is CC=O.CCCCOCCCN(C)CC1N(CC)C(=O)CN(C)N1C(=O)NCc1ccccc1.
What is the InChIKey of acetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide?
The InChIKey is WVBGXLJAEBNHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3.C2H4O/c1-5-7-15-31-16-11-14-25(3)18-21-27(6-2)22(29)19-26(4)28(21)23(30)24-17-20-12-9-8-10-13-20;1-2-3/h8-10,12-13,21H,5-7,11,14-19H2,1-4H3,(H,24,30);2H,1H3.
What are the key properties of acetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide?
acetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide has a molecular weight of 477.65 g/mol, XLogP of 2.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide is sourced from PubChem (CID 143145708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).