N-[[aminomethyl(prop-2-enoyl)amino]methyl]prop-2-enamide

C8H13N3O2 — CID 18472176

IUPACN-[[aminomethyl(prop-2-enoyl)amino]methyl]prop-2-enamide
SMILESC=CC(=O)NCN(CN)C(=O)C=C
InChIInChI=1S/C8H13N3O2/c1-3-7(12)10-6-11(5-9)8(13)4-2/h3-4H,1-2,5-6,9H2,(H,10,12)
InChIKeyATBZXCDVDFIREA-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.82
Rot. Bonds5

About N-[[aminomethyl(prop-2-enoyl)amino]methyl]prop-2-enamide

N-[[aminomethyl(prop-2-enoyl)amino]methyl]prop-2-enamide (PubChem CID 18472176) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is N-[[aminomethyl(prop-2-enoyl)amino]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[aminomethyl(prop-2-enoyl)amino]methyl]prop-2-enamide
PubChem CID18472176
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC NameN-[[aminomethyl(prop-2-enoyl)amino]methyl]prop-2-enamide
SMILESC=CC(=O)NCN(CN)C(=O)C=C
InChIInChI=1S/C8H13N3O2/c1-3-7(12)10-6-11(5-9)8(13)4-2/h3-4H,1-2,5-6,9H2,(H,10,12)
InChIKeyATBZXCDVDFIREA-UHFFFAOYSA-N
XLogP-0.82
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-[[aminomethyl(prop-2-enoyl)amino]methyl]prop-2-enamide?
The IUPAC name of N-[[aminomethyl(prop-2-enoyl)amino]methyl]prop-2-enamide (CID 18472176) is N-[[aminomethyl(prop-2-enoyl)amino]methyl]prop-2-enamide.
What is the SMILES notation for N-[[aminomethyl(prop-2-enoyl)amino]methyl]prop-2-enamide?
The canonical SMILES for N-[[aminomethyl(prop-2-enoyl)amino]methyl]prop-2-enamide is C=CC(=O)NCN(CN)C(=O)C=C.
What is the InChIKey of N-[[aminomethyl(prop-2-enoyl)amino]methyl]prop-2-enamide?
The InChIKey is ATBZXCDVDFIREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-7(12)10-6-11(5-9)8(13)4-2/h3-4H,1-2,5-6,9H2,(H,10,12).
What are the key properties of N-[[aminomethyl(prop-2-enoyl)amino]methyl]prop-2-enamide?
N-[[aminomethyl(prop-2-enoyl)amino]methyl]prop-2-enamide has a molecular weight of 183.21 g/mol, XLogP of -0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[aminomethyl(prop-2-enoyl)amino]methyl]prop-2-enamide is sourced from PubChem (CID 18472176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).