2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide

C23H28N4O3 — CID 19155621

IUPAC2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
SMILESCc1ccccc1C(=O)N/N=C1\CCCc2oc(C(=O)N3CCN(C)CC3)c(C)c21
InChIInChI=1S/C23H28N4O3/c1-15-7-4-5-8-17(15)22(28)25-24-18-9-6-10-19-20(18)16(2)21(30-19)23(29)27-13-11-26(3)12-14-27/h4-5,7-8H,6,9-14H2,1-3H3,(H,25,28)/b24-18+
InChIKeyRNIJVHUCEMXSEG-HKOYGPOVSA-N
MW408.50 g/mol
LogP2.75
Rot. Bonds3

About 2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide

2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (PubChem CID 19155621) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
PubChem CID19155621
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
SMILESCc1ccccc1C(=O)N/N=C1\CCCc2oc(C(=O)N3CCN(C)CC3)c(C)c21
InChIInChI=1S/C23H28N4O3/c1-15-7-4-5-8-17(15)22(28)25-24-18-9-6-10-19-20(18)16(2)21(30-19)23(29)27-13-11-26(3)12-14-27/h4-5,7-8H,6,9-14H2,1-3H3,(H,25,28)/b24-18+
InChIKeyRNIJVHUCEMXSEG-HKOYGPOVSA-N
XLogP2.75
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163174
N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163177
(4E)-N-cyclohexyl-3-methyl-4-[(2-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155610
2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157257
methyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
CID 19163108
4-methyl-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155280
N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzamide
CID 19155283
N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155136
N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenylacetamide
CID 19159982
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156819
N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide
CID 19156647
N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide
CID 19156144

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The IUPAC name of 2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (CID 19155621) is 2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.
What is the SMILES notation for 2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The canonical SMILES for 2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is Cc1ccccc1C(=O)N/N=C1\CCCc2oc(C(=O)N3CCN(C)CC3)c(C)c21.
What is the InChIKey of 2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The InChIKey is RNIJVHUCEMXSEG-HKOYGPOVSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-15-7-4-5-8-17(15)22(28)25-24-18-9-6-10-19-20(18)16(2)21(30-19)23(29)27-13-11-26(3)12-14-27/h4-5,7-8H,6,9-14H2,1-3H3,(H,25,28)/b24-18+.
What are the key properties of 2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide has a molecular weight of 408.50 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is sourced from PubChem (CID 19155621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).