N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide

C13H19N3O2 — CID 43269064

IUPACN-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide
SMILESCCCN(CC)C(=O)c1cccc(/C(N)=N/O)c1
InChIInChI=1S/C13H19N3O2/c1-3-8-16(4-2)13(17)11-7-5-6-10(9-11)12(14)15-18/h5-7,9,18H,3-4,8H2,1-2H3,(H2,14,15)
InChIKeyXTYFPAUPCLTOQI-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.65
Rot. Bonds5

About N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide

N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide (PubChem CID 43269064) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide.

Molecular Properties

Compound NameN-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide
PubChem CID43269064
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide
SMILESCCCN(CC)C(=O)c1cccc(/C(N)=N/O)c1
InChIInChI=1S/C13H19N3O2/c1-3-8-16(4-2)13(17)11-7-5-6-10(9-11)12(14)15-18/h5-7,9,18H,3-4,8H2,1-2H3,(H2,14,15)
InChIKeyXTYFPAUPCLTOQI-UHFFFAOYSA-N
XLogP1.65
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide?
The IUPAC name of N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide (CID 43269064) is N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide.
What is the SMILES notation for N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide?
The canonical SMILES for N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide is CCCN(CC)C(=O)c1cccc(/C(N)=N/O)c1.
What is the InChIKey of N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide?
The InChIKey is XTYFPAUPCLTOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-8-16(4-2)13(17)11-7-5-6-10(9-11)12(14)15-18/h5-7,9,18H,3-4,8H2,1-2H3,(H2,14,15).
What are the key properties of N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide?
N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide has a molecular weight of 249.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide is sourced from PubChem (CID 43269064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).