N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C22H45IN4O2 — CID 109448546

IUPACN-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCN(C)C(C)C)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C22H44N4O2.HI/c1-5-23-22(24-13-7-8-14-25(4)19(2)3)26-15-11-20(12-16-26)28-18-21-10-6-9-17-27-21;/h19-21H,5-18H2,1-4H3,(H,23,24);1H
InChIKeyPZMAEOUFCKMHER-UHFFFAOYSA-N
MW524.53 g/mol
LogP3.74
Rot. Bonds10

About N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109448546) has the molecular formula C22H45IN4O2 and a molecular weight of 524.53 g/mol. Its IUPAC name is N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109448546
Molecular FormulaC22H45IN4O2
Molecular Weight524.53 g/mol
Exact Mass524.26
IUPAC NameN-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCN(C)C(C)C)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C22H44N4O2.HI/c1-5-23-22(24-13-7-8-14-25(4)19(2)3)26-15-11-20(12-16-26)28-18-21-10-6-9-17-27-21;/h19-21H,5-18H2,1-4H3,(H,23,24);1H
InChIKeyPZMAEOUFCKMHER-UHFFFAOYSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
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'}

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Related Compounds

N'-[4-(diethylamino)butyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449991
N'-(3-cyclopentyloxypropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449097
N-ethyl-N'-(4-methylsulfanylbutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448496
N-ethyl-N'-[4-(N-methylanilino)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448692
N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447554
N'-[3-(dipropylamino)propyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449459
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450349
N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448571
N-ethyl-N'-[4-(N-methylanilino)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448693
N-ethyl-N'-(2-hydroxyethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448641
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(5,5,5-trifluoropentyl)piperidine-1-carboximidamide
CID 109447481
N'-[2-[cyclohexyl(methyl)amino]ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447682

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109448546) is N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCN(C)C(C)C)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is PZMAEOUFCKMHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O2.HI/c1-5-23-22(24-13-7-8-14-25(4)19(2)3)26-15-11-20(12-16-26)28-18-21-10-6-9-17-27-21;/h19-21H,5-18H2,1-4H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 524.53 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109448546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).