(2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide

C18H24N2O5 — CID 8742874

IUPAC(2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)/C=C/c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C18H24N2O5/c1-4-7-19-18(22)12(2)20-16(21)6-5-13-10-14(23-3)17-15(11-13)24-8-9-25-17/h5-6,10-12H,4,7-9H2,1-3H3,(H,19,22)(H,20,21)/b6-5+/t12-/m0/s1
InChIKeyQGCPZLJKIOGBNA-FYJFLYSWSA-N
MW348.40 g/mol
LogP1.51
Rot. Bonds7

About (2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide

(2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide (PubChem CID 8742874) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide
PubChem CID8742874
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)/C=C/c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C18H24N2O5/c1-4-7-19-18(22)12(2)20-16(21)6-5-13-10-14(23-3)17-15(11-13)24-8-9-25-17/h5-6,10-12H,4,7-9H2,1-3H3,(H,19,22)(H,20,21)/b6-5+/t12-/m0/s1
InChIKeyQGCPZLJKIOGBNA-FYJFLYSWSA-N
XLogP1.51
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide 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

2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid
CID 91943985
2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid
CID 75402377
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 46819652
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 16559516
propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 24516801
(2S)-2-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8733858
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 51189616
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 16559489
(E)-N-cyclooctyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 30453199
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675280
(E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 43044478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide (CID 8742874) is (2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)NC(=O)/C=C/c1cc(OC)c2c(c1)OCCO2.
What is the InChIKey of (2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide?
The InChIKey is QGCPZLJKIOGBNA-FYJFLYSWSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-4-7-19-18(22)12(2)20-16(21)6-5-13-10-14(23-3)17-15(11-13)24-8-9-25-17/h5-6,10-12H,4,7-9H2,1-3H3,(H,19,22)(H,20,21)/b6-5+/t12-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide?
(2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide has a molecular weight of 348.40 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 8742874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).