N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide

C14H16N4O3 — CID 21233415

IUPACN-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide
SMILESCCC(=O)NC(=Nc1nc2ccccc2o1)NC(=O)CC
InChIInChI=1S/C14H16N4O3/c1-3-11(19)16-13(17-12(20)4-2)18-14-15-9-7-5-6-8-10(9)21-14/h5-8H,3-4H2,1-2H3,(H2,15,16,17,18,19,20)
InChIKeyJBLUBFVIBLUOIO-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.87
Rot. Bonds3

About N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide

N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide (PubChem CID 21233415) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide.

Molecular Properties

Compound NameN-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide
PubChem CID21233415
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide
SMILESCCC(=O)NC(=Nc1nc2ccccc2o1)NC(=O)CC
InChIInChI=1S/C14H16N4O3/c1-3-11(19)16-13(17-12(20)4-2)18-14-15-9-7-5-6-8-10(9)21-14/h5-8H,3-4H2,1-2H3,(H2,15,16,17,18,19,20)
InChIKeyJBLUBFVIBLUOIO-UHFFFAOYSA-N
XLogP1.87
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide 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

(Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6882939
(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide
CID 132962748
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide
CID 86232361
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide
CID 21230853
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-bromobenzamide
CID 2184189
(2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide
CID 2334439
trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide
CID 70927603
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide
CID 15998609
2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine
CID 66827749
1,3-benzoxazol-2-yl(methyl)diazene
CID 123718607
[2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate
CID 2890615
1,3-benzoxazol-2-yl propanoate
CID 57266328

Frequently Asked Questions

What is the IUPAC name of N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide?
The IUPAC name of N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide (CID 21233415) is N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide.
What is the SMILES notation for N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide?
The canonical SMILES for N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide is CCC(=O)NC(=Nc1nc2ccccc2o1)NC(=O)CC.
What is the InChIKey of N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide?
The InChIKey is JBLUBFVIBLUOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-11(19)16-13(17-12(20)4-2)18-14-15-9-7-5-6-8-10(9)21-14/h5-8H,3-4H2,1-2H3,(H2,15,16,17,18,19,20).
What are the key properties of N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide?
N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide has a molecular weight of 288.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide is sourced from PubChem (CID 21233415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).