N-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C22H31IN4O3 — CID 111959826

IUPACN-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)N1CCC(OCC)CC1.I
InChIInChI=1S/C22H30N4O3.HI/c1-3-23-22(26-12-10-19(11-13-26)28-4-2)24-16-17-7-5-8-18(15-17)25-21(27)20-9-6-14-29-20;/h5-9,14-15,19H,3-4,10-13,16H2,1-2H3,(H,23,24)(H,25,27);1H
InChIKeyWMSBJBOJDJUIKJ-UHFFFAOYSA-N
MW526.42 g/mol
LogP4.12
Rot. Bonds7

About N-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111959826) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID111959826
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC NameN-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)N1CCC(OCC)CC1.I
InChIInChI=1S/C22H30N4O3.HI/c1-3-23-22(26-12-10-19(11-13-26)28-4-2)24-16-17-7-5-8-18(15-17)25-21(27)20-9-6-14-29-20;/h5-9,14-15,19H,3-4,10-13,16H2,1-2H3,(H,23,24)(H,25,27);1H
InChIKeyWMSBJBOJDJUIKJ-UHFFFAOYSA-N
XLogP4.12
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 54.12
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110963706
N-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111731681
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518
4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734
4-ethoxy-N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959798
N'-[(3-cyanophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959458
4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959118
4-ethoxy-N-ethyl-N'-[(3-propoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111958892
N-[3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111397133
N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111960032
N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111210260
N-[4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111144706

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111959826) is N-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)N1CCC(OCC)CC1.I.
What is the InChIKey of N-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is WMSBJBOJDJUIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-3-23-22(26-12-10-19(11-13-26)28-4-2)24-16-17-7-5-8-18(15-17)25-21(27)20-9-6-14-29-20;/h5-9,14-15,19H,3-4,10-13,16H2,1-2H3,(H,23,24)(H,25,27);1H.
What are the key properties of N-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111959826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).