2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide

C13H21N3O4 — CID 123484576

IUPAC2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide
SMILESC=CCONC1CN(C=O)C(CC(N)=O)C=C1COC
InChIInChI=1S/C13H21N3O4/c1-3-4-20-15-12-7-16(9-17)11(6-13(14)18)5-10(12)8-19-2/h3,5,9,11-12,15H,1,4,6-8H2,2H3,(H2,14,18)
InChIKeyXTDCQUDTPKBYAI-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.65
Rot. Bonds9

About 2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide

2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide (PubChem CID 123484576) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide.

Molecular Properties

Compound Name2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide
PubChem CID123484576
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide
SMILESC=CCONC1CN(C=O)C(CC(N)=O)C=C1COC
InChIInChI=1S/C13H21N3O4/c1-3-4-20-15-12-7-16(9-17)11(6-13(14)18)5-10(12)8-19-2/h3,5,9,11-12,15H,1,4,6-8H2,2H3,(H2,14,18)
InChIKeyXTDCQUDTPKBYAI-UHFFFAOYSA-N
XLogP-0.65
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104921263
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104921275
3-(ethylamino)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113581460
3-amino-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide
CID 114409656
2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pent-4-en-1-one
CID 114409690
3-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 114409852
2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 114409874
2-amino-4-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 114409902

Frequently Asked Questions

What is the IUPAC name of 2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide?
The IUPAC name of 2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide (CID 123484576) is 2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide.
What is the SMILES notation for 2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide?
The canonical SMILES for 2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide is C=CCONC1CN(C=O)C(CC(N)=O)C=C1COC.
What is the InChIKey of 2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide?
The InChIKey is XTDCQUDTPKBYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-3-4-20-15-12-7-16(9-17)11(6-13(14)18)5-10(12)8-19-2/h3,5,9,11-12,15H,1,4,6-8H2,2H3,(H2,14,18).
What are the key properties of 2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide?
2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide has a molecular weight of 283.33 g/mol, XLogP of -0.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide is sourced from PubChem (CID 123484576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).