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

C22H27N5O3 — CID 19158310

IUPACN-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
SMILESCCN1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccncc2)CCC3)CC1
InChIInChI=1S/C22H27N5O3/c1-3-26-11-13-27(14-12-26)22(29)20-15(2)19-17(5-4-6-18(19)30-20)24-25-21(28)16-7-9-23-10-8-16/h7-10H,3-6,11-14H2,1-2H3,(H,25,28)/b24-17+
InChIKeySHIVVCFECWJPQY-JJIBRWJFSA-N
MW409.49 g/mol
LogP2.23
Rot. Bonds4

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

N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide (PubChem CID 19158310) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
PubChem CID19158310
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
SMILESCCN1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccncc2)CCC3)CC1
InChIInChI=1S/C22H27N5O3/c1-3-26-11-13-27(14-12-26)22(29)20-15(2)19-17(5-4-6-18(19)30-20)24-25-21(28)16-7-9-23-10-8-16/h7-10H,3-6,11-14H2,1-2H3,(H,25,28)/b24-17+
InChIKeySHIVVCFECWJPQY-JJIBRWJFSA-N
XLogP2.23
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.23
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

N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163177
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-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158349
N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenoxyacetamide
CID 19160156
N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzenesulfonamide
CID 19159484
4-methyl-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155222
N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158414
N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158392
3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157523
N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155136
2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155621

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide (CID 19158310) is N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide is CCN1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccncc2)CCC3)CC1.
What is the InChIKey of N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is SHIVVCFECWJPQY-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-3-26-11-13-27(14-12-26)22(29)20-15(2)19-17(5-4-6-18(19)30-20)24-25-21(28)16-7-9-23-10-8-16/h7-10H,3-6,11-14H2,1-2H3,(H,25,28)/b24-17+.
What are the key properties of N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 19158310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).