4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide

C22H23N3O5 — CID 38160838

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide
SMILESC=CCNC(=O)Nc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H23N3O5/c1-2-11-23-22(28)25-17-6-4-16(5-7-17)24-21(27)10-8-18(26)15-3-9-19-20(14-15)30-13-12-29-19/h2-7,9,14H,1,8,10-13H2,(H,24,27)(H2,23,25,28)
InChIKeyIIFFTEUPLOYVPF-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.37
Rot. Bonds8

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide (PubChem CID 38160838) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide
PubChem CID38160838
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide
SMILESC=CCNC(=O)Nc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H23N3O5/c1-2-11-23-22(28)25-17-6-4-16(5-7-17)24-21(27)10-8-18(26)15-3-9-19-20(14-15)30-13-12-29-19/h2-7,9,14H,1,8,10-13H2,(H,24,27)(H2,23,25,28)
InChIKeyIIFFTEUPLOYVPF-UHFFFAOYSA-N
XLogP3.37
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 51193915
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 55978571
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 29198112
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(prop-2-enylamino)propan-1-one
CID 94273541
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 110615514
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-5-oxopentanamide
CID 110344578
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 8577214
N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 110355187
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 55736187
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-morpholin-4-ylphenyl)-4-oxobutanamide
CID 110426277
4-amino-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide
CID 119278038

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide (CID 38160838) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide is C=CCNC(=O)Nc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide?
The InChIKey is IIFFTEUPLOYVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-2-11-23-22(28)25-17-6-4-16(5-7-17)24-21(27)10-8-18(26)15-3-9-19-20(14-15)30-13-12-29-19/h2-7,9,14H,1,8,10-13H2,(H,24,27)(H2,23,25,28).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide has a molecular weight of 409.44 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide is sourced from PubChem (CID 38160838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).