N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

C17H31IN4O2 — CID 111771003

IUPACN-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1occc1C)NCCC(C)C.I
InChIInChI=1S/C17H30N4O2.HI/c1-5-18-17(21-11-7-13(2)3)20-10-6-9-19-16(22)15-14(4)8-12-23-15;/h8,12-13H,5-7,9-11H2,1-4H3,(H,19,22)(H2,18,20,21);1H
InChIKeyMHGYXMCTMLQPMS-UHFFFAOYSA-N
MW450.37 g/mol
LogP2.93
Rot. Bonds9

About N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (PubChem CID 111771003) has the molecular formula C17H31IN4O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
PubChem CID111771003
Molecular FormulaC17H31IN4O2
Molecular Weight450.37 g/mol
Exact Mass450.15
IUPAC NameN-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1occc1C)NCCC(C)C.I
InChIInChI=1S/C17H30N4O2.HI/c1-5-18-17(21-11-7-13(2)3)20-10-6-9-19-16(22)15-14(4)8-12-23-15;/h8,12-13H,5-7,9-11H2,1-4H3,(H,19,22)(H2,18,20,21);1H
InChIKeyMHGYXMCTMLQPMS-UHFFFAOYSA-N
XLogP2.93
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 52.93
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[ethylamino-(3-methoxypropylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111770954
N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111773750
N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111772693
N-[3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111771444
N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111776267
N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111773408
N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111776268
N-[3-[[ethylamino-(4-methylpentylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111943664
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-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111776304
N-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111943215

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (CID 111771003) is N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is CCN/C(=N\CCCNC(=O)c1occc1C)NCCC(C)C.I.
What is the InChIKey of N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The InChIKey is MHGYXMCTMLQPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2.HI/c1-5-18-17(21-11-7-13(2)3)20-10-6-9-19-16(22)15-14(4)8-12-23-15;/h8,12-13H,5-7,9-11H2,1-4H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide has a molecular weight of 450.37 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is sourced from PubChem (CID 111771003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).