N-(3-carbamoyliminopropyl)-2-methylprop-2-enamide

C8H13N3O2 — CID 139747579

IUPACN-(3-carbamoyliminopropyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCC=NC(N)=O
InChIInChI=1S/C8H13N3O2/c1-6(2)7(12)10-4-3-5-11-8(9)13/h5H,1,3-4H2,2H3,(H2,9,13)(H,10,12)
InChIKeyKIRJIBJAJRQBSR-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.22
Rot. Bonds4

About N-(3-carbamoyliminopropyl)-2-methylprop-2-enamide

N-(3-carbamoyliminopropyl)-2-methylprop-2-enamide (PubChem CID 139747579) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is N-(3-carbamoyliminopropyl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(3-carbamoyliminopropyl)-2-methylprop-2-enamide
PubChem CID139747579
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC NameN-(3-carbamoyliminopropyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCC=NC(N)=O
InChIInChI=1S/C8H13N3O2/c1-6(2)7(12)10-4-3-5-11-8(9)13/h5H,1,3-4H2,2H3,(H2,9,13)(H,10,12)
InChIKeyKIRJIBJAJRQBSR-UHFFFAOYSA-N
XLogP0.22
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(3-carbamoyliminopropyl)-2-methylprop-2-enamide?
The IUPAC name of N-(3-carbamoyliminopropyl)-2-methylprop-2-enamide (CID 139747579) is N-(3-carbamoyliminopropyl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(3-carbamoyliminopropyl)-2-methylprop-2-enamide?
The canonical SMILES for N-(3-carbamoyliminopropyl)-2-methylprop-2-enamide is C=C(C)C(=O)NCCC=NC(N)=O.
What is the InChIKey of N-(3-carbamoyliminopropyl)-2-methylprop-2-enamide?
The InChIKey is KIRJIBJAJRQBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-6(2)7(12)10-4-3-5-11-8(9)13/h5H,1,3-4H2,2H3,(H2,9,13)(H,10,12).
What are the key properties of N-(3-carbamoyliminopropyl)-2-methylprop-2-enamide?
N-(3-carbamoyliminopropyl)-2-methylprop-2-enamide has a molecular weight of 183.21 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyliminopropyl)-2-methylprop-2-enamide is sourced from PubChem (CID 139747579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).