N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide

C18H18N4O2 — CID 86232361

IUPACN-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide
SMILESNC(=Nc1nc2ccccc2o1)NC(=O)CCCc1ccccc1
InChIInChI=1S/C18H18N4O2/c19-17(22-18-20-14-10-4-5-11-15(14)24-18)21-16(23)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H3,19,20,21,22,23)
InChIKeyZZWTXQORHIBLBB-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.91
Rot. Bonds5

About N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide

N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide (PubChem CID 86232361) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide
PubChem CID86232361
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide
SMILESNC(=Nc1nc2ccccc2o1)NC(=O)CCCc1ccccc1
InChIInChI=1S/C18H18N4O2/c19-17(22-18-20-14-10-4-5-11-15(14)24-18)21-16(23)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H3,19,20,21,22,23)
InChIKeyZZWTXQORHIBLBB-UHFFFAOYSA-N
XLogP2.91
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)carbamimidoyl]-4-phenylbutanamide 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

(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide
CID 132962748
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
[2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate
CID 2890615
N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide
CID 21233415
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane
CID 143519913
N-carbamothioyl-5-phenylpentanamide
CID 154164034
(2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide
CID 2334439
N-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide
CID 166876286
N-[(3-aminocyclobutyl)methyl]-4-phenylbutanamide
CID 66004709
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene
CID 143204734
amino 4-(1,3-benzoxazol-2-yl)butanoate
CID 174418719

Frequently Asked Questions

What is the IUPAC name of N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide?
The IUPAC name of N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide (CID 86232361) is N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide.
What is the SMILES notation for N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide?
The canonical SMILES for N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide is NC(=Nc1nc2ccccc2o1)NC(=O)CCCc1ccccc1.
What is the InChIKey of N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide?
The InChIKey is ZZWTXQORHIBLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c19-17(22-18-20-14-10-4-5-11-15(14)24-18)21-16(23)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H3,19,20,21,22,23).
What are the key properties of N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide?
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide has a molecular weight of 322.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide is sourced from PubChem (CID 86232361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).