N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C23H45IN4O2 — CID 109450176

IUPACN-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCCCN1CCCCC1CN/C(=N\C)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H44N4O2.HI/c1-3-4-13-26-14-7-5-9-20(26)18-25-23(24-2)27-15-11-21(12-16-27)29-19-22-10-6-8-17-28-22;/h20-22H,3-19H2,1-2H3,(H,24,25);1H
InChIKeyIBUPSHNAPGJLFW-UHFFFAOYSA-N
MW536.54 g/mol
LogP3.88
Rot. Bonds8

About N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109450176) has the molecular formula C23H45IN4O2 and a molecular weight of 536.54 g/mol. Its IUPAC name is N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109450176
Molecular FormulaC23H45IN4O2
Molecular Weight536.54 g/mol
Exact Mass536.26
IUPAC NameN-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCCCN1CCCCC1CN/C(=N\C)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H44N4O2.HI/c1-3-4-13-26-14-7-5-9-20(26)18-25-23(24-2)27-15-11-21(12-16-27)29-19-22-10-6-8-17-28-22;/h20-22H,3-19H2,1-2H3,(H,24,25);1H
InChIKeyIBUPSHNAPGJLFW-UHFFFAOYSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
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-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450075
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448407
N'-methyl-4-(oxan-2-ylmethoxy)-N-prop-2-ynylpiperidine-1-carboximidamide
CID 109447385
N-[(1-ethylpiperidin-3-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447941
N-(2,2-difluoroethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448276
N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448635
N-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448948
N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447330
N-[(1-cyclopropylcyclopropyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447170
N-[2-(dimethylamino)-3-ethylpentyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449245
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448411
N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447864

Frequently Asked Questions

What is the IUPAC name of N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109450176) is N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCCCN1CCCCC1CN/C(=N\C)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is IBUPSHNAPGJLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N4O2.HI/c1-3-4-13-26-14-7-5-9-20(26)18-25-23(24-2)27-15-11-21(12-16-27)29-19-22-10-6-8-17-28-22;/h20-22H,3-19H2,1-2H3,(H,24,25);1H.
What are the key properties of N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 536.54 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109450176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).