N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

C22H24N2O5 — CID 18163572

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)NCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H24N2O5/c1-15(24-21(25)10-6-16-3-7-18(27-2)8-4-16)22(26)23-12-11-17-5-9-19-20(13-17)29-14-28-19/h3-10,13,15H,11-12,14H2,1-2H3,(H,23,26)(H,24,25)/b10-6+
InChIKeyFACTXCXLBPOOPH-UXBLZVDNSA-N
MW396.44 g/mol
LogP2.30
Rot. Bonds8

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (PubChem CID 18163572) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
PubChem CID18163572
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)NCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H24N2O5/c1-15(24-21(25)10-6-16-3-7-18(27-2)8-4-16)22(26)23-12-11-17-5-9-19-20(13-17)29-14-28-19/h3-10,13,15H,11-12,14H2,1-2H3,(H,23,26)(H,24,25)/b10-6+
InChIKeyFACTXCXLBPOOPH-UXBLZVDNSA-N
XLogP2.30
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]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

N-[2-(3-fluorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51214636
N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51177311
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9035778
N-[(4-methoxyphenyl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18162307
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 43904487
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide
CID 18159601
(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one
CID 59296766
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
CID 55908765
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939855
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 2677564
N-[1-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 18159582
N-[2-(1H-indol-3-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51142965

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (CID 18163572) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is COc1ccc(/C=C/C(=O)NC(C)C(=O)NCCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The InChIKey is FACTXCXLBPOOPH-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-15(24-21(25)10-6-16-3-7-18(27-2)8-4-16)22(26)23-12-11-17-5-9-19-20(13-17)29-14-28-19/h3-10,13,15H,11-12,14H2,1-2H3,(H,23,26)(H,24,25)/b10-6+.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide has a molecular weight of 396.44 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 18163572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).