N-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide

C12H15N3O — CID 174544031

IUPACN-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide
SMILESCC/N=C(\N)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C12H15N3O/c1-2-14-12(13)15-11(16)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H3,13,14,15,16)
InChIKeyKARVUJDEPRSAFW-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.15
Rot. Bonds3

About N-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide

N-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide (PubChem CID 174544031) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is N-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide
PubChem CID174544031
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC NameN-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide
SMILESCC/N=C(\N)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C12H15N3O/c1-2-14-12(13)15-11(16)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H3,13,14,15,16)
InChIKeyKARVUJDEPRSAFW-UHFFFAOYSA-N
XLogP1.15
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide?
The IUPAC name of N-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide (CID 174544031) is N-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide.
What is the SMILES notation for N-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide?
The canonical SMILES for N-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide is CC/N=C(\N)NC(=O)C=Cc1ccccc1.
What is the InChIKey of N-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide?
The InChIKey is KARVUJDEPRSAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-14-12(13)15-11(16)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H3,13,14,15,16).
What are the key properties of N-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide?
N-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide has a molecular weight of 217.27 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 174544031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).