N-[[(prop-2-enoylamino)methylcarbamoylamino]methyl]prop-2-enamide

C9H14N4O3 — CID 53439382

IUPACN-[[(prop-2-enoylamino)methylcarbamoylamino]methyl]prop-2-enamide
SMILESC=CC(=O)NCNC(=O)NCNC(=O)C=C
InChIInChI=1S/C9H14N4O3/c1-3-7(14)10-5-12-9(16)13-6-11-8(15)4-2/h3-4H,1-2,5-6H2,(H,10,14)(H,11,15)(H2,12,13,16)
InChIKeyZHGKSMTYTPKRFX-UHFFFAOYSA-N
MW226.24 g/mol
LogP-1.20
Rot. Bonds6

About N-[[(prop-2-enoylamino)methylcarbamoylamino]methyl]prop-2-enamide

N-[[(prop-2-enoylamino)methylcarbamoylamino]methyl]prop-2-enamide (PubChem CID 53439382) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is N-[[(prop-2-enoylamino)methylcarbamoylamino]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[(prop-2-enoylamino)methylcarbamoylamino]methyl]prop-2-enamide
PubChem CID53439382
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC NameN-[[(prop-2-enoylamino)methylcarbamoylamino]methyl]prop-2-enamide
SMILESC=CC(=O)NCNC(=O)NCNC(=O)C=C
InChIInChI=1S/C9H14N4O3/c1-3-7(14)10-5-12-9(16)13-6-11-8(15)4-2/h3-4H,1-2,5-6H2,(H,10,14)(H,11,15)(H2,12,13,16)
InChIKeyZHGKSMTYTPKRFX-UHFFFAOYSA-N
XLogP-1.20
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
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-[[(prop-2-enoylamino)methylcarbamoylamino]methyl]prop-2-enamide?
The IUPAC name of N-[[(prop-2-enoylamino)methylcarbamoylamino]methyl]prop-2-enamide (CID 53439382) is N-[[(prop-2-enoylamino)methylcarbamoylamino]methyl]prop-2-enamide.
What is the SMILES notation for N-[[(prop-2-enoylamino)methylcarbamoylamino]methyl]prop-2-enamide?
The canonical SMILES for N-[[(prop-2-enoylamino)methylcarbamoylamino]methyl]prop-2-enamide is C=CC(=O)NCNC(=O)NCNC(=O)C=C.
What is the InChIKey of N-[[(prop-2-enoylamino)methylcarbamoylamino]methyl]prop-2-enamide?
The InChIKey is ZHGKSMTYTPKRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-3-7(14)10-5-12-9(16)13-6-11-8(15)4-2/h3-4H,1-2,5-6H2,(H,10,14)(H,11,15)(H2,12,13,16).
What are the key properties of N-[[(prop-2-enoylamino)methylcarbamoylamino]methyl]prop-2-enamide?
N-[[(prop-2-enoylamino)methylcarbamoylamino]methyl]prop-2-enamide has a molecular weight of 226.24 g/mol, XLogP of -1.20, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(prop-2-enoylamino)methylcarbamoylamino]methyl]prop-2-enamide is sourced from PubChem (CID 53439382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).