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

C28H30N4O4 — CID 19157257

IUPAC2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
SMILESCOc1ccccc1C(=O)N/N=C1\CCCc2oc(C(=O)N3CCN(c4ccccc4)CC3)c(C)c21
InChIInChI=1S/C28H30N4O4/c1-19-25-22(29-30-27(33)21-11-6-7-13-23(21)35-2)12-8-14-24(25)36-26(19)28(34)32-17-15-31(16-18-32)20-9-4-3-5-10-20/h3-7,9-11,13H,8,12,14-18H2,1-2H3,(H,30,33)/b29-22+
InChIKeyBCNYTMQQTXEJFW-QUPMIFSKSA-N
MW486.57 g/mol
LogP4.03
Rot. Bonds5

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

2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (PubChem CID 19157257) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
PubChem CID19157257
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
SMILESCOc1ccccc1C(=O)N/N=C1\CCCc2oc(C(=O)N3CCN(c4ccccc4)CC3)c(C)c21
InChIInChI=1S/C28H30N4O4/c1-19-25-22(29-30-27(33)21-11-6-7-13-23(21)35-2)12-8-14-24(25)36-26(19)28(34)32-17-15-31(16-18-32)20-9-4-3-5-10-20/h3-7,9-11,13H,8,12,14-18H2,1-2H3,(H,30,33)/b29-22+
InChIKeyBCNYTMQQTXEJFW-QUPMIFSKSA-N
XLogP4.03
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155621
N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163174
2-methoxy-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157358
(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157300
(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157250
(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157384
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
ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19157376
(4E)-N-(4-chloro-2-methylphenyl)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157282
N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155136

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The IUPAC name of 2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (CID 19157257) is 2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.
What is the SMILES notation for 2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The canonical SMILES for 2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is COc1ccccc1C(=O)N/N=C1\CCCc2oc(C(=O)N3CCN(c4ccccc4)CC3)c(C)c21.
What is the InChIKey of 2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The InChIKey is BCNYTMQQTXEJFW-QUPMIFSKSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-19-25-22(29-30-27(33)21-11-6-7-13-23(21)35-2)12-8-14-24(25)36-26(19)28(34)32-17-15-31(16-18-32)20-9-4-3-5-10-20/h3-7,9-11,13H,8,12,14-18H2,1-2H3,(H,30,33)/b29-22+.
What are the key properties of 2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide has a molecular weight of 486.57 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is sourced from PubChem (CID 19157257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).