N-(3-aminopropyl)-2-methyl-2-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propanamide

C14H22N4O4 — CID 20532009

IUPACN-(3-aminopropyl)-2-methyl-2-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propanamide
SMILESC=CCC1(C(C)(C)C(=O)NCCCN)C(=O)NC(=O)NC1=O
InChIInChI=1S/C14H22N4O4/c1-4-6-14(10(20)17-12(22)18-11(14)21)13(2,3)9(19)16-8-5-7-15/h4H,1,5-8,15H2,2-3H3,(H,16,19)(H2,17,18,20,21,22)
InChIKeyNZPJYGCYRMOLPH-UHFFFAOYSA-N
MW310.35 g/mol
LogP-0.59
Rot. Bonds7

About N-(3-aminopropyl)-2-methyl-2-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propanamide

N-(3-aminopropyl)-2-methyl-2-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propanamide (PubChem CID 20532009) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-methyl-2-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propanamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-methyl-2-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propanamide
PubChem CID20532009
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC NameN-(3-aminopropyl)-2-methyl-2-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propanamide
SMILESC=CCC1(C(C)(C)C(=O)NCCCN)C(=O)NC(=O)NC1=O
InChIInChI=1S/C14H22N4O4/c1-4-6-14(10(20)17-12(22)18-11(14)21)13(2,3)9(19)16-8-5-7-15/h4H,1,5-8,15H2,2-3H3,(H,16,19)(H2,17,18,20,21,22)
InChIKeyNZPJYGCYRMOLPH-UHFFFAOYSA-N
XLogP-0.59
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-methyl-2-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propanamide?
The IUPAC name of N-(3-aminopropyl)-2-methyl-2-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propanamide (CID 20532009) is N-(3-aminopropyl)-2-methyl-2-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propanamide.
What is the SMILES notation for N-(3-aminopropyl)-2-methyl-2-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propanamide?
The canonical SMILES for N-(3-aminopropyl)-2-methyl-2-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propanamide is C=CCC1(C(C)(C)C(=O)NCCCN)C(=O)NC(=O)NC1=O.
What is the InChIKey of N-(3-aminopropyl)-2-methyl-2-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propanamide?
The InChIKey is NZPJYGCYRMOLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-4-6-14(10(20)17-12(22)18-11(14)21)13(2,3)9(19)16-8-5-7-15/h4H,1,5-8,15H2,2-3H3,(H,16,19)(H2,17,18,20,21,22).
What are the key properties of N-(3-aminopropyl)-2-methyl-2-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propanamide?
N-(3-aminopropyl)-2-methyl-2-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propanamide has a molecular weight of 310.35 g/mol, XLogP of -0.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-methyl-2-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propanamide is sourced from PubChem (CID 20532009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).