N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide

C24H26N4O3 — CID 111950015

IUPACN-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NCC1Cc2ccccc2O1
InChIInChI=1S/C24H26N4O3/c1-2-25-24(27-16-20-14-18-6-3-4-7-21(18)31-20)26-15-17-9-11-19(12-10-17)28-23(29)22-8-5-13-30-22/h3-13,20H,2,14-16H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyHEXKMEUEHCFURU-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.59
Rot. Bonds7

About N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide

N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111950015) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111950015
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NCC1Cc2ccccc2O1
InChIInChI=1S/C24H26N4O3/c1-2-25-24(27-16-20-14-18-6-3-4-7-21(18)31-20)26-15-17-9-11-19(12-10-17)28-23(29)22-8-5-13-30-22/h3-13,20H,2,14-16H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyHEXKMEUEHCFURU-UHFFFAOYSA-N
XLogP3.59
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111950322
N-[4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111869777
4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873801
N-[3-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111270306
N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110988092
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111950101
N-[4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110937518
N-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111950271
2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111948981
N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110943709
N-[4-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111244092
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111949976

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide (CID 111950015) is N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide is CCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NCC1Cc2ccccc2O1.
What is the InChIKey of N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is HEXKMEUEHCFURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-2-25-24(27-16-20-14-18-6-3-4-7-21(18)31-20)26-15-17-9-11-19(12-10-17)28-23(29)22-8-5-13-30-22/h3-13,20H,2,14-16H2,1H3,(H,28,29)(H2,25,26,27).
What are the key properties of N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111950015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).