N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide

C20H27FN4O2 — CID 111773750

IUPACN-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1occc1C)NCCc1ccc(F)cc1
InChIInChI=1S/C20H27FN4O2/c1-3-22-20(25-13-9-16-5-7-17(21)8-6-16)24-12-4-11-23-19(26)18-15(2)10-14-27-18/h5-8,10,14H,3-4,9,11-13H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyPIEGCPCDCYQQNH-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.64
Rot. Bonds9

About N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide

N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide (PubChem CID 111773750) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
PubChem CID111773750
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC NameN-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1occc1C)NCCc1ccc(F)cc1
InChIInChI=1S/C20H27FN4O2/c1-3-22-20(25-13-9-16-5-7-17(21)8-6-16)24-12-4-11-23-19(26)18-15(2)10-14-27-18/h5-8,10,14H,3-4,9,11-13H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyPIEGCPCDCYQQNH-UHFFFAOYSA-N
XLogP2.64
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111772693
N-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
CID 111774744
N-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111776098
N-[3-[[ethylamino-(3-methoxypropylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111770954
N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111773408
N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111771003
N-[3-[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111776304
N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111776268
N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111776267
N-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111776463
ethyl 4-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111230244
N-[3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111771444

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide (CID 111773750) is N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide is CCN/C(=N\CCCNC(=O)c1occc1C)NCCc1ccc(F)cc1.
What is the InChIKey of N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
The InChIKey is PIEGCPCDCYQQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-3-22-20(25-13-9-16-5-7-17(21)8-6-16)24-12-4-11-23-19(26)18-15(2)10-14-27-18/h5-8,10,14H,3-4,9,11-13H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 111773750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).