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

C22H21N5O3 — CID 19158591

IUPACN-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
SMILESCc1cccnc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccn1)CCC2
InChIInChI=1S/C22H21N5O3/c1-13-7-6-12-24-20(13)25-22(29)19-14(2)18-15(9-5-10-17(18)30-19)26-27-21(28)16-8-3-4-11-23-16/h3-4,6-8,11-12H,5,9-10H2,1-2H3,(H,27,28)(H,24,25,29)/b26-15+
InChIKeyQMOOOCOJWLTDJD-CVKSISIWSA-N
MW403.44 g/mol
LogP3.41
Rot. Bonds4

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

N-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide (PubChem CID 19158591) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
PubChem CID19158591
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
SMILESCc1cccnc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccn1)CCC2
InChIInChI=1S/C22H21N5O3/c1-13-7-6-12-24-20(13)25-22(29)19-14(2)18-15(9-5-10-17(18)30-19)26-27-21(28)16-8-3-4-11-23-16/h3-4,6-8,11-12H,5,9-10H2,1-2H3,(H,27,28)(H,24,25,29)/b26-15+
InChIKeyQMOOOCOJWLTDJD-CVKSISIWSA-N
XLogP3.41
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
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)-[3-methyl-2-[(2-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158667
N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158676
N-[(E)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158628
N-[(E)-[2-[(2-methoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158670
N-[(E)-[3-methyl-2-[(4-phenoxyphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158594
N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158724
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-(3-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162282
ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19158720
N-[(E)-[2-[(5-chloro-2-phenoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158711
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156819
N-[(E)-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158612
N-[(E)-[3-methyl-2-(phenylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158498

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?
The IUPAC name of N-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide (CID 19158591) is N-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?
The canonical SMILES for N-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide is Cc1cccnc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccn1)CCC2.
What is the InChIKey of N-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?
The InChIKey is QMOOOCOJWLTDJD-CVKSISIWSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13-7-6-12-24-20(13)25-22(29)19-14(2)18-15(9-5-10-17(18)30-19)26-27-21(28)16-8-3-4-11-23-16/h3-4,6-8,11-12H,5,9-10H2,1-2H3,(H,27,28)(H,24,25,29)/b26-15+.
What are the key properties of N-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?
N-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide is sourced from PubChem (CID 19158591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).