2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine

C25H38N4O4 — CID 172604770

IUPAC2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine
SMILESCN1CCC(CC2CCNCC2)CC1.Cc1ccc(OCC=O)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C13H14N2O4.C12H24N2/c1-9-2-3-10(19-7-6-16)8-11(9)15-5-4-12(17)14-13(15)18;1-14-8-4-12(5-9-14)10-11-2-6-13-7-3-11/h2-3,6,8H,4-5,7H2,1H3,(H,14,17,18);11-13H,2-10H2,1H3
InChIKeyNWZJMOYPQXZJAK-UHFFFAOYSA-N
MW458.60 g/mol
LogP2.74
Rot. Bonds6

About 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine

2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine (PubChem CID 172604770) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine.

Molecular Properties

Compound Name2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine
PubChem CID172604770
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Name2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine
SMILESCN1CCC(CC2CCNCC2)CC1.Cc1ccc(OCC=O)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C13H14N2O4.C12H24N2/c1-9-2-3-10(19-7-6-16)8-11(9)15-5-4-12(17)14-13(15)18;1-14-8-4-12(5-9-14)10-11-2-6-13-7-3-11/h2-3,6,8H,4-5,7H2,1H3,(H,14,17,18);11-13H,2-10H2,1H3
InChIKeyNWZJMOYPQXZJAK-UHFFFAOYSA-N
XLogP2.74
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde
CID 172604910
3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 175658269
2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide
CID 172604306
1-[5-[2-[4-(4-aminopiperidine-1-carbonyl)piperidin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione
CID 172604117
2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide
CID 172604979
1-(5-amino-2-methylphenyl)-1,3-diazinane-2,4-dione;hydrochloride
CID 171705611
1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione
CID 79777830
ethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate
CID 172604083
1-(4-methyl-1-piperidin-4-ylindol-5-yl)-1,3-diazinane-2,4-dione
CID 176562820
1-(5-methyl-1-piperidin-4-ylindol-4-yl)-1,3-diazinane-2,4-dione
CID 178074052
N-cyclohexyl-2-[3-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetamide
CID 172604127
1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 171484884

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine?
The IUPAC name of 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine (CID 172604770) is 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine.
What is the SMILES notation for 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine?
The canonical SMILES for 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine is CN1CCC(CC2CCNCC2)CC1.Cc1ccc(OCC=O)cc1N1CCC(=O)NC1=O.
What is the InChIKey of 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine?
The InChIKey is NWZJMOYPQXZJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4.C12H24N2/c1-9-2-3-10(19-7-6-16)8-11(9)15-5-4-12(17)14-13(15)18;1-14-8-4-12(5-9-14)10-11-2-6-13-7-3-11/h2-3,6,8H,4-5,7H2,1H3,(H,14,17,18);11-13H,2-10H2,1H3.
What are the key properties of 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine?
2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine has a molecular weight of 458.60 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine is sourced from PubChem (CID 172604770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).