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

C12H18N6O3 — CID 23035947

IUPACN-[1,2-bis(prop-2-enoylamino)-1,3,5-triazinan-2-yl]prop-2-enamide
SMILESC=CC(=O)NN1CNCNC1(NC(=O)C=C)NC(=O)C=C
InChIInChI=1S/C12H18N6O3/c1-4-9(19)15-12(16-10(20)5-2)14-7-13-8-18(12)17-11(21)6-3/h4-6,13-14H,1-3,7-8H2,(H,15,19)(H,16,20)(H,17,21)
InChIKeyBKHSYVJZEHOMTR-UHFFFAOYSA-N
MW294.32 g/mol
LogP-2.17
Rot. Bonds6

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

N-[1,2-bis(prop-2-enoylamino)-1,3,5-triazinan-2-yl]prop-2-enamide (PubChem CID 23035947) has the molecular formula C12H18N6O3 and a molecular weight of 294.32 g/mol. Its IUPAC name is N-[1,2-bis(prop-2-enoylamino)-1,3,5-triazinan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1,2-bis(prop-2-enoylamino)-1,3,5-triazinan-2-yl]prop-2-enamide
PubChem CID23035947
Molecular FormulaC12H18N6O3
Molecular Weight294.32 g/mol
Exact Mass294.14
IUPAC NameN-[1,2-bis(prop-2-enoylamino)-1,3,5-triazinan-2-yl]prop-2-enamide
SMILESC=CC(=O)NN1CNCNC1(NC(=O)C=C)NC(=O)C=C
InChIInChI=1S/C12H18N6O3/c1-4-9(19)15-12(16-10(20)5-2)14-7-13-8-18(12)17-11(21)6-3/h4-6,13-14H,1-3,7-8H2,(H,15,19)(H,16,20)(H,17,21)
InChIKeyBKHSYVJZEHOMTR-UHFFFAOYSA-N
XLogP-2.17
TPSA114.60 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 5-2.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3,5-Triacroylaminohexahydro-1,3,5-triazine
CID 68920315
N-[1-(prop-2-enoylamino)piperazin-2-yl]prop-2-enamide
CID 18678968
N-[1,3-bis(prop-2-enoylamino)-2,4-dihydro-1,3,5-triazin-2-yl]prop-2-enamide
CID 69136888
N-[[prop-2-enoyl-(prop-2-enoylamino)amino]methyl]prop-2-enamide
CID 139806056
N-(1,3,5-triazinan-1-yl)prop-2-enamide
CID 172762737

Frequently Asked Questions

What is the IUPAC name of N-[1,2-bis(prop-2-enoylamino)-1,3,5-triazinan-2-yl]prop-2-enamide?
The IUPAC name of N-[1,2-bis(prop-2-enoylamino)-1,3,5-triazinan-2-yl]prop-2-enamide (CID 23035947) is N-[1,2-bis(prop-2-enoylamino)-1,3,5-triazinan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[1,2-bis(prop-2-enoylamino)-1,3,5-triazinan-2-yl]prop-2-enamide?
The canonical SMILES for N-[1,2-bis(prop-2-enoylamino)-1,3,5-triazinan-2-yl]prop-2-enamide is C=CC(=O)NN1CNCNC1(NC(=O)C=C)NC(=O)C=C.
What is the InChIKey of N-[1,2-bis(prop-2-enoylamino)-1,3,5-triazinan-2-yl]prop-2-enamide?
The InChIKey is BKHSYVJZEHOMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O3/c1-4-9(19)15-12(16-10(20)5-2)14-7-13-8-18(12)17-11(21)6-3/h4-6,13-14H,1-3,7-8H2,(H,15,19)(H,16,20)(H,17,21).
What are the key properties of N-[1,2-bis(prop-2-enoylamino)-1,3,5-triazinan-2-yl]prop-2-enamide?
N-[1,2-bis(prop-2-enoylamino)-1,3,5-triazinan-2-yl]prop-2-enamide has a molecular weight of 294.32 g/mol, XLogP of -2.17, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2-bis(prop-2-enoylamino)-1,3,5-triazinan-2-yl]prop-2-enamide is sourced from PubChem (CID 23035947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).