N-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide

C24H36N12O6 — CID 162079567

IUPACN-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide
SMILESC=CC(=O)NN1CN(NC(=O)C=C)CN(NC(=O)C=C)C1.C=CC(=O)NN1CN(NC(=O)C=C)CN(NC(=O)C=C)C1
InChIInChI=1S/2C12H18N6O3/c2*1-4-10(19)13-16-7-17(14-11(20)5-2)9-18(8-16)15-12(21)6-3/h2*4-6H,1-3,7-9H2,(H,13,19)(H,14,20)(H,15,21)
InChIKeyZCDSAQWOATWASX-UHFFFAOYSA-N
MW588.63 g/mol
LogP-3.14
Rot. Bonds12

About N-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide

N-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide (PubChem CID 162079567) has the molecular formula C24H36N12O6 and a molecular weight of 588.63 g/mol. Its IUPAC name is N-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide
PubChem CID162079567
Molecular FormulaC24H36N12O6
Molecular Weight588.63 g/mol
Exact Mass588.29
IUPAC NameN-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide
SMILESC=CC(=O)NN1CN(NC(=O)C=C)CN(NC(=O)C=C)C1.C=CC(=O)NN1CN(NC(=O)C=C)CN(NC(=O)C=C)C1
InChIInChI=1S/2C12H18N6O3/c2*1-4-10(19)13-16-7-17(14-11(20)5-2)9-18(8-16)15-12(21)6-3/h2*4-6H,1-3,7-9H2,(H,13,19)(H,14,20)(H,15,21)
InChIKeyZCDSAQWOATWASX-UHFFFAOYSA-N
XLogP-3.14
TPSA194.04 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 5-3.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3,5-Triacroylaminohexahydro-1,3,5-triazine
CID 68920315

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide?
The IUPAC name of N-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide (CID 162079567) is N-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide.
What is the SMILES notation for N-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide?
The canonical SMILES for N-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide is C=CC(=O)NN1CN(NC(=O)C=C)CN(NC(=O)C=C)C1.C=CC(=O)NN1CN(NC(=O)C=C)CN(NC(=O)C=C)C1.
What is the InChIKey of N-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide?
The InChIKey is ZCDSAQWOATWASX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18N6O3/c2*1-4-10(19)13-16-7-17(14-11(20)5-2)9-18(8-16)15-12(21)6-3/h2*4-6H,1-3,7-9H2,(H,13,19)(H,14,20)(H,15,21).
What are the key properties of N-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide?
N-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide has a molecular weight of 588.63 g/mol, XLogP of -3.14, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide is sourced from PubChem (CID 162079567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).