4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide

C22H23N3O3 — CID 142835677

IUPAC4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide
SMILES[H]/N=C(\C=C\c1ccc2c(c1)CCO2)c1c(N)ccc(C(=O)NCC=C)c1OC
InChIInChI=1S/C22H23N3O3/c1-3-11-25-22(26)16-6-8-18(24)20(21(16)27-2)17(23)7-4-14-5-9-19-15(13-14)10-12-28-19/h3-9,13,23H,1,10-12,24H2,2H3,(H,25,26)/b7-4+,23-17+
InChIKeyUSRYQDGTELRTKG-KHGFYGEVSA-N
MW377.44 g/mol
LogP3.21
Rot. Bonds7

About 4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide

4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide (PubChem CID 142835677) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide
PubChem CID142835677
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide
SMILES[H]/N=C(\C=C\c1ccc2c(c1)CCO2)c1c(N)ccc(C(=O)NCC=C)c1OC
InChIInChI=1S/C22H23N3O3/c1-3-11-25-22(26)16-6-8-18(24)20(21(16)27-2)17(23)7-4-14-5-9-19-15(13-14)10-12-28-19/h3-9,13,23H,1,10-12,24H2,2H3,(H,25,26)/b7-4+,23-17+
InChIKeyUSRYQDGTELRTKG-KHGFYGEVSA-N
XLogP3.21
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836339
4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836518
4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide
CID 142836563
4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid
CID 142836212
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 17463565
4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836411
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide
CID 142836572
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 17462318
N-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enyl]acetamide
CID 169465576
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxy-2-methylpentyl)prop-2-enamide
CID 103713325
propyl 3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 112725026

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide?
The IUPAC name of 4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide (CID 142835677) is 4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide?
The canonical SMILES for 4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide is [H]/N=C(\C=C\c1ccc2c(c1)CCO2)c1c(N)ccc(C(=O)NCC=C)c1OC.
What is the InChIKey of 4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide?
The InChIKey is USRYQDGTELRTKG-KHGFYGEVSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-11-25-22(26)16-6-8-18(24)20(21(16)27-2)17(23)7-4-14-5-9-19-15(13-14)10-12-28-19/h3-9,13,23H,1,10-12,24H2,2H3,(H,25,26)/b7-4+,23-17+.
What are the key properties of 4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide?
4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide has a molecular weight of 377.44 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide is sourced from PubChem (CID 142835677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).