N-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide

C26H30N4O3 — CID 111731681

IUPACN-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C26H30N4O3/c1-3-27-26(30-14-13-21(18-30)20-9-11-23(32-2)12-10-20)28-17-19-6-4-7-22(16-19)29-25(31)24-8-5-15-33-24/h4-12,15-16,21H,3,13-14,17-18H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyHJGZTTOODJFTGL-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.50
Rot. Bonds7

About N-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide

N-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111731681) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111731681
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C26H30N4O3/c1-3-27-26(30-14-13-21(18-30)20-9-11-23(32-2)12-10-20)28-17-19-6-4-7-22(16-19)29-25(31)24-8-5-15-33-24/h4-12,15-16,21H,3,13-14,17-18H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyHJGZTTOODJFTGL-UHFFFAOYSA-N
XLogP4.50
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
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-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111959826
N-[4-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111731101
N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111732162
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110963706
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111732009
N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111741187
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111731552
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111984734
N-[4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111144706
N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]furan-2-carboxamide
CID 111723093
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731865
N-ethyl-3-(4-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731978

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide (CID 111731681) is N-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide is CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)N1CCC(c2ccc(OC)cc2)C1.
What is the InChIKey of N-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is HJGZTTOODJFTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-3-27-26(30-14-13-21(18-30)20-9-11-23(32-2)12-10-20)28-17-19-6-4-7-22(16-19)29-25(31)24-8-5-15-33-24/h4-12,15-16,21H,3,13-14,17-18H2,1-2H3,(H,27,28)(H,29,31).
What are the key properties of N-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide?
N-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111731681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).