N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide

C12H20N2O3 — CID 87132405

IUPACN-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCN(CC1CO1)CC1CO1
InChIInChI=1S/C12H20N2O3/c1-2-12(15)13-4-3-5-14(6-10-8-16-10)7-11-9-17-11/h2,10-11H,1,3-9H2,(H,13,15)
InChIKeyMKWJYCGCMPHADH-UHFFFAOYSA-N
MW240.30 g/mol
LogP-0.22
Rot. Bonds9

About N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide

N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide (PubChem CID 87132405) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide
PubChem CID87132405
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC NameN-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCN(CC1CO1)CC1CO1
InChIInChI=1S/C12H20N2O3/c1-2-12(15)13-4-3-5-14(6-10-8-16-10)7-11-9-17-11/h2,10-11H,1,3-9H2,(H,13,15)
InChIKeyMKWJYCGCMPHADH-UHFFFAOYSA-N
XLogP-0.22
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N,N-Diglycidyl acrylamide
CID 150748
N-(oxiran-2-ylmethyl)prop-2-enamide
CID 23508675
N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]-2-methylprop-2-enamide
CID 87132470
Dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride
CID 87225556
Dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium
CID 87225557
Dimethyl-(oxiran-2-ylmethyl)-propylazanium;prop-2-enamide;chloride
CID 87864128
(Z)-N'-(oxiran-2-ylmethyl)but-2-enediamide
CID 90186144
N'-(oxiran-2-ylmethyl)but-2-enediamide
CID 91526217
N-[2-methoxy-3-(prop-2-enoylamino)propyl]prop-2-enamide
CID 129044196
N-[3-[methyl(2-propoxyethyl)amino]propyl]prop-2-enamide
CID 129275451
N-[oxiran-2-yl-[oxiran-2-yl-(prop-2-enoylamino)methoxy]methyl]prop-2-enamide
CID 140275430
Ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride
CID 141429352

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide?
The IUPAC name of N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide (CID 87132405) is N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide is C=CC(=O)NCCCN(CC1CO1)CC1CO1.
What is the InChIKey of N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide?
The InChIKey is MKWJYCGCMPHADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-2-12(15)13-4-3-5-14(6-10-8-16-10)7-11-9-17-11/h2,10-11H,1,3-9H2,(H,13,15).
What are the key properties of N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide?
N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide has a molecular weight of 240.30 g/mol, XLogP of -0.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide is sourced from PubChem (CID 87132405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).