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

C26H28N4O5 — CID 19158272

IUPACN-[(E)-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccncc2)CCC3)cc1OC
InChIInChI=1S/C26H28N4O5/c1-16-23-19(29-30-25(31)18-10-12-27-13-11-18)5-4-6-21(23)35-24(16)26(32)28-14-9-17-7-8-20(33-2)22(15-17)34-3/h7-8,10-13,15H,4-6,9,14H2,1-3H3,(H,28,32)(H,30,31)/b29-19+
InChIKeyCDMGCGGHPHCBMA-VUTHCHCSSA-N
MW476.53 g/mol
LogP3.44
Rot. Bonds8

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

N-[(E)-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide (PubChem CID 19158272) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[(E)-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
PubChem CID19158272
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC NameN-[(E)-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccncc2)CCC3)cc1OC
InChIInChI=1S/C26H28N4O5/c1-16-23-19(29-30-25(31)18-10-12-27-13-11-18)5-4-6-21(23)35-24(16)26(32)28-14-9-17-7-8-20(33-2)22(15-17)34-3/h7-8,10-13,15H,4-6,9,14H2,1-3H3,(H,28,32)(H,30,31)/b29-19+
InChIKeyCDMGCGGHPHCBMA-VUTHCHCSSA-N
XLogP3.44
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(4E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162467
N-[(E)-[2-[(2,5-dimethoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158261
(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157300
(4E)-4-(benzoylhydrazinylidene)-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155055
(4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160755
ethyl N-[(E)-[3-methyl-2-(2-phenylethylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162671
N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158392
N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158275
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-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158310
(4E)-N-(2,5-dimethoxyphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156077
(4E)-N-(2-methoxyphenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155310

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide (CID 19158272) is N-[(E)-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide is COc1ccc(CCNC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccncc2)CCC3)cc1OC.
What is the InChIKey of N-[(E)-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is CDMGCGGHPHCBMA-VUTHCHCSSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-16-23-19(29-30-25(31)18-10-12-27-13-11-18)5-4-6-21(23)35-24(16)26(32)28-14-9-17-7-8-20(33-2)22(15-17)34-3/h7-8,10-13,15H,4-6,9,14H2,1-3H3,(H,28,32)(H,30,31)/b29-19+.
What are the key properties of N-[(E)-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
N-[(E)-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 19158272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).