N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

C21H31IN4O3 — CID 111772693

IUPACN-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1occc1C)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C21H30N4O3.HI/c1-4-22-21(25-14-10-17-6-8-18(27-3)9-7-17)24-13-5-12-23-20(26)19-16(2)11-15-28-19;/h6-9,11,15H,4-5,10,12-14H2,1-3H3,(H,23,26)(H2,22,24,25);1H
InChIKeyHPBKPEHWJJWAJS-UHFFFAOYSA-N
MW514.41 g/mol
LogP3.13
Rot. Bonds10

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

N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (PubChem CID 111772693) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
PubChem CID111772693
Molecular FormulaC21H31IN4O3
Molecular Weight514.41 g/mol
Exact Mass514.14
IUPAC NameN-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1occc1C)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C21H30N4O3.HI/c1-4-22-21(25-14-10-17-6-8-18(27-3)9-7-17)24-13-5-12-23-20(26)19-16(2)11-15-28-19;/h6-9,11,15H,4-5,10,12-14H2,1-3H3,(H,23,26)(H2,22,24,25);1H
InChIKeyHPBKPEHWJJWAJS-UHFFFAOYSA-N
XLogP3.13
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide with MolForge

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Related Compounds

N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111773750
N-[3-[[ethylamino-(3-methoxypropylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111770954
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-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111771003
N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111773408
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170429
ethyl 7-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111171134
methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111169755
N-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111817744
methyl 6-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]hexanoate
CID 111170057
N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111776267

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (CID 111772693) is N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is CCN/C(=N\CCCNC(=O)c1occc1C)NCCc1ccc(OC)cc1.I.
What is the InChIKey of N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The InChIKey is HPBKPEHWJJWAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-4-22-21(25-14-10-17-6-8-18(27-3)9-7-17)24-13-5-12-23-20(26)19-16(2)11-15-28-19;/h6-9,11,15H,4-5,10,12-14H2,1-3H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is sourced from PubChem (CID 111772693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).