3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide

C12H15N5O2 — CID 137076989

IUPAC3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide
SMILESCC(=O)CC(=O)N/C(N)=N/C(N)=N/c1ccccc1
InChIInChI=1S/C12H15N5O2/c1-8(18)7-10(19)16-12(14)17-11(13)15-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H5,13,14,15,16,17,19)
InChIKeyNQAFCVCKWREZFZ-UHFFFAOYSA-N
MW261.29 g/mol
LogP0.04
Rot. Bonds3

About 3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide

3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide (PubChem CID 137076989) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide.

Molecular Properties

Compound Name3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide
PubChem CID137076989
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide
SMILESCC(=O)CC(=O)N/C(N)=N/C(N)=N/c1ccccc1
InChIInChI=1S/C12H15N5O2/c1-8(18)7-10(19)16-12(14)17-11(13)15-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H5,13,14,15,16,17,19)
InChIKeyNQAFCVCKWREZFZ-UHFFFAOYSA-N
XLogP0.04
TPSA122.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate
CID 21492875
2-(2,6-dichlorophenyl)-N-(N'-phenylcarbamimidoyl)acetamide
CID 135405955
2-phenyl-N-[N'-(4-propan-2-ylphenyl)carbamimidoyl]acetamide
CID 135568517
3-oxo-N-(phenylcarbamoyl)butanamide
CID 10466039
1-carbamimidoylguanidine;1-(diaminomethylidene)-2-phenylguanidine
CID 176518410
N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide
CID 54149924
3-oxo-N-phenylbutanamide
CID 161275903
aniline;3-oxobutanoic acid
CID 67862985
N-acetyl-N'-phenylcarbamimidoyl bromide
CID 137297946
ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid
CID 154313965
3-phenyliminobutan-2-one
CID 12823040

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide?
The IUPAC name of 3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide (CID 137076989) is 3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide.
What is the SMILES notation for 3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide?
The canonical SMILES for 3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide is CC(=O)CC(=O)N/C(N)=N/C(N)=N/c1ccccc1.
What is the InChIKey of 3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide?
The InChIKey is NQAFCVCKWREZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-8(18)7-10(19)16-12(14)17-11(13)15-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H5,13,14,15,16,17,19).
What are the key properties of 3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide?
3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide has a molecular weight of 261.29 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide is sourced from PubChem (CID 137076989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).