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

C12H18N6O3 — CID 68920315

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
InChIInChI=1S/C12H18N6O3/c1-4-10(19)13-16-7-17(14-11(20)5-2)9-18(8-16)15-12(21)6-3/h4-6H,1-3,7-9H2,(H,13,19)(H,14,20)(H,15,21)
InChIKeyDAGQHRQNXLPAMB-UHFFFAOYSA-N
MW294.32 g/mol
LogP-1.57
Rot. Bonds6

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 68920315) has the molecular formula C12H18N6O3 and a molecular weight of 294.32 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 CID68920315
Molecular FormulaC12H18N6O3
Molecular Weight294.32 g/mol
Exact Mass294.14
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
InChIInChI=1S/C12H18N6O3/c1-4-10(19)13-16-7-17(14-11(20)5-2)9-18(8-16)15-12(21)6-3/h4-6H,1-3,7-9H2,(H,13,19)(H,14,20)(H,15,21)
InChIKeyDAGQHRQNXLPAMB-UHFFFAOYSA-N
XLogP-1.57
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(prop-2-enoylamino)piperazin-1-yl]prop-2-enamide
CID 18678965
N-[1,2-bis(prop-2-enoylamino)-1,3,5-triazinan-2-yl]prop-2-enamide
CID 23035947
N-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide
CID 162079567
N-(1,3,5-triazinan-1-yl)prop-2-enamide
CID 172762737

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 68920315) 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.
What is the InChIKey of N-[3,5-bis(prop-2-enoylamino)-1,3,5-triazinan-1-yl]prop-2-enamide?
The InChIKey is DAGQHRQNXLPAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O3/c1-4-10(19)13-16-7-17(14-11(20)5-2)9-18(8-16)15-12(21)6-3/h4-6H,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 294.32 g/mol, XLogP of -1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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 68920315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).