N-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane

C21H21IN2O2 — CID 88836135

IUPACN-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane
SMILESCC(=O)N(C=CC=Cc1nc2ccccc2o1)c1ccccc1.CCI
InChIInChI=1S/C19H16N2O2.C2H5I/c1-15(22)21(16-9-3-2-4-10-16)14-8-7-13-19-20-17-11-5-6-12-18(17)23-19;1-2-3/h2-14H,1H3;2H2,1H3
InChIKeyVDNXWVJSAVAPOE-UHFFFAOYSA-N
MW460.32 g/mol
LogP5.85
Rot. Bonds4

About N-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane

N-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane (PubChem CID 88836135) has the molecular formula C21H21IN2O2 and a molecular weight of 460.32 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane
PubChem CID88836135
Molecular FormulaC21H21IN2O2
Molecular Weight460.32 g/mol
Exact Mass460.06
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane
SMILESCC(=O)N(C=CC=Cc1nc2ccccc2o1)c1ccccc1.CCI
InChIInChI=1S/C19H16N2O2.C2H5I/c1-15(22)21(16-9-3-2-4-10-16)14-8-7-13-19-20-17-11-5-6-12-18(17)23-19;1-2-3/h2-14H,1H3;2H2,1H3
InChIKeyVDNXWVJSAVAPOE-UHFFFAOYSA-N
XLogP5.85
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.32
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane 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

ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 20692325
3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
CID 6260178
2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356239
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61006661
(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide
CID 17437615
2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
CID 155553595
(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 95778124
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838
(Z)-3-(1,3-benzoxazol-2-yl)-2-hydroxyprop-2-enoic acid
CID 135435078
N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 136645914

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane (CID 88836135) is N-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane is CC(=O)N(C=CC=Cc1nc2ccccc2o1)c1ccccc1.CCI.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane?
The InChIKey is VDNXWVJSAVAPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2.C2H5I/c1-15(22)21(16-9-3-2-4-10-16)14-8-7-13-19-20-17-11-5-6-12-18(17)23-19;1-2-3/h2-14H,1H3;2H2,1H3.
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane?
N-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane has a molecular weight of 460.32 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane is sourced from PubChem (CID 88836135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).