1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde

C16H19N3O3 — CID 163203491

IUPAC1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc(N3CCC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C16H19N3O3/c20-11-12-5-8-18(9-6-12)13-1-3-14(4-2-13)19-10-7-15(21)17-16(19)22/h1-4,11-12H,5-10H2,(H,17,21,22)
InChIKeyJYERBKBHRHVWCG-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.55
Rot. Bonds3

About 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde

1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde (PubChem CID 163203491) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde
PubChem CID163203491
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc(N3CCC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C16H19N3O3/c20-11-12-5-8-18(9-6-12)13-1-3-14(4-2-13)19-10-7-15(21)17-16(19)22/h1-4,11-12H,5-10H2,(H,17,21,22)
InChIKeyJYERBKBHRHVWCG-UHFFFAOYSA-N
XLogP1.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(4-iodophenyl)-1,3-diazinane-2,4-dione
CID 73172247
1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 176705955
1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde
CID 172630164
1-[4-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3-diazinane-2,4-dione
CID 176705840
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde
CID 176695485
1-(4-methyliodanuidylphenyl)-1,3-diazinane-2,4-dione
CID 156707562
2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate
CID 167151390
1-(4-methylsulfonylphenyl)-1,3-diazinane-2,4-dione
CID 177010511
4-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
CID 23023749
1-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methylphenyl]piperidine-4-carbaldehyde
CID 167282347
1-[5-[4-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]-1,3-diazinane-2,4-dione
CID 178116601
1-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1,3-diazinane-2,4-dione
CID 170737571

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde (CID 163203491) is 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde is O=CC1CCN(c2ccc(N3CCC(=O)NC3=O)cc2)CC1.
What is the InChIKey of 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde?
The InChIKey is JYERBKBHRHVWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-11-12-5-8-18(9-6-12)13-1-3-14(4-2-13)19-10-7-15(21)17-16(19)22/h1-4,11-12H,5-10H2,(H,17,21,22).
What are the key properties of 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde?
1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde has a molecular weight of 301.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 163203491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).