5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C21H22N4O3 — CID 167148403

IUPAC5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)N/C(N)=C/C=C\N)cc2c1OCC2c1ccccc1
InChIInChI=1S/C21H22N4O3/c1-24-21(27)16-11-14(20(26)25-18(23)8-5-9-22)10-15-17(12-28-19(15)16)13-6-3-2-4-7-13/h2-11,17H,12,22-23H2,1H3,(H,24,27)(H,25,26)/b9-5-,18-8+
InChIKeyIOKVVVGHDAXNSG-MZHOJPJSSA-N
MW378.43 g/mol
LogP1.57
Rot. Bonds5

About 5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 167148403) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID167148403
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)N/C(N)=C/C=C\N)cc2c1OCC2c1ccccc1
InChIInChI=1S/C21H22N4O3/c1-24-21(27)16-11-14(20(26)25-18(23)8-5-9-22)10-15-17(12-28-19(15)16)13-6-3-2-4-7-13/h2-11,17H,12,22-23H2,1H3,(H,24,27)(H,25,26)/b9-5-,18-8+
InChIKeyIOKVVVGHDAXNSG-MZHOJPJSSA-N
XLogP1.57
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide with MolForge

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Related Compounds

(3S)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 164609742
3-(3-fluorophenyl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 175707388
(3R)-5-N-cyclopropyl-3-(3-fluorophenyl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138533560
3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 155119656
3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 138523726
7-N-methyl-3-(1-methylindol-4-yl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 155099727
(2S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320740
5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987146
(3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320595
(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987230
3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138533556
(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 138618845

Frequently Asked Questions

What is the IUPAC name of 5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of 5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 167148403) is 5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)N/C(N)=C/C=C\N)cc2c1OCC2c1ccccc1.
What is the InChIKey of 5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is IOKVVVGHDAXNSG-MZHOJPJSSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-24-21(27)16-11-14(20(26)25-18(23)8-5-9-22)10-15-17(12-28-19(15)16)13-6-3-2-4-7-13/h2-11,17H,12,22-23H2,1H3,(H,24,27)(H,25,26)/b9-5-,18-8+.
What are the key properties of 5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 378.43 g/mol, XLogP of 1.57, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 167148403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).