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

C12H18N6O3 — CID 163216110

IUPACN-[1,3-bis(prop-2-enoylamino)triazinan-5-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(NC(=O)C=C)NN(NC(=O)C=C)C1
InChIInChI=1S/C12H18N6O3/c1-4-10(19)13-9-7-17(14-11(20)5-2)16-18(8-9)15-12(21)6-3/h4-6,9,16H,1-3,7-8H2,(H,13,19)(H,14,20)(H,15,21)
InChIKeyMSKVUHHDFXQUOL-UHFFFAOYSA-N
MW294.32 g/mol
LogP-1.87
Rot. Bonds6

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

N-[1,3-bis(prop-2-enoylamino)triazinan-5-yl]prop-2-enamide (PubChem CID 163216110) has the molecular formula C12H18N6O3 and a molecular weight of 294.32 g/mol. Its IUPAC name is N-[1,3-bis(prop-2-enoylamino)triazinan-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1,3-bis(prop-2-enoylamino)triazinan-5-yl]prop-2-enamide
PubChem CID163216110
Molecular FormulaC12H18N6O3
Molecular Weight294.32 g/mol
Exact Mass294.14
IUPAC NameN-[1,3-bis(prop-2-enoylamino)triazinan-5-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(NC(=O)C=C)NN(NC(=O)C=C)C1
InChIInChI=1S/C12H18N6O3/c1-4-10(19)13-9-7-17(14-11(20)5-2)16-18(8-9)15-12(21)6-3/h4-6,9,16H,1-3,7-8H2,(H,13,19)(H,14,20)(H,15,21)
InChIKeyMSKVUHHDFXQUOL-UHFFFAOYSA-N
XLogP-1.87
TPSA105.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
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-[2-(4-aminopiperazin-1-yl)ethyl]prop-2-enamide
CID 123958058
N-[2-[prop-2-enoyl-(prop-2-enoylamino)amino]ethyl]prop-2-enamide
CID 139442569
N-[1-(methylamino)piperidin-3-yl]prop-2-enamide
CID 172623689
1-(2-Prop-2-enoyltriazinan-1-yl)prop-2-en-1-one
CID 176165407
2-[3-(propan-2-ylamino)propyl]-1H-pyridazine-3,6-dione
CID 61387018
2-[2-(propan-2-ylamino)ethyl]-1H-pyridazine-3,6-dione
CID 61387032
2-(2-piperazin-1-ylethyl)-1H-pyridazine-3,6-dione
CID 82509664

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(prop-2-enoylamino)triazinan-5-yl]prop-2-enamide?
The IUPAC name of N-[1,3-bis(prop-2-enoylamino)triazinan-5-yl]prop-2-enamide (CID 163216110) is N-[1,3-bis(prop-2-enoylamino)triazinan-5-yl]prop-2-enamide.
What is the SMILES notation for N-[1,3-bis(prop-2-enoylamino)triazinan-5-yl]prop-2-enamide?
The canonical SMILES for N-[1,3-bis(prop-2-enoylamino)triazinan-5-yl]prop-2-enamide is C=CC(=O)NC1CN(NC(=O)C=C)NN(NC(=O)C=C)C1.
What is the InChIKey of N-[1,3-bis(prop-2-enoylamino)triazinan-5-yl]prop-2-enamide?
The InChIKey is MSKVUHHDFXQUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O3/c1-4-10(19)13-9-7-17(14-11(20)5-2)16-18(8-9)15-12(21)6-3/h4-6,9,16H,1-3,7-8H2,(H,13,19)(H,14,20)(H,15,21).
What are the key properties of N-[1,3-bis(prop-2-enoylamino)triazinan-5-yl]prop-2-enamide?
N-[1,3-bis(prop-2-enoylamino)triazinan-5-yl]prop-2-enamide has a molecular weight of 294.32 g/mol, XLogP of -1.87, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(prop-2-enoylamino)triazinan-5-yl]prop-2-enamide is sourced from PubChem (CID 163216110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).