4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide

C23H40IN5O — CID 111290604

IUPAC4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC(C)C1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C23H39N5O.HI/c1-20-8-7-13-26(19-20)12-5-4-11-25-23(24-2)28-16-14-27(15-17-28)21-9-6-10-22(18-21)29-3;/h6,9-10,18,20H,4-5,7-8,11-17,19H2,1-3H3,(H,24,25);1H
InChIKeySQENDYQXZWSIPL-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.52
Rot. Bonds7

About 4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide

4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111290604) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111290604
Molecular FormulaC23H40IN5O
Molecular Weight529.51 g/mol
Exact Mass529.23
IUPAC Name4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC(C)C1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C23H39N5O.HI/c1-20-8-7-13-26(19-20)12-5-4-11-25-23(24-2)28-16-14-27(15-17-28)21-9-6-10-22(18-21)29-3;/h6,9-10,18,20H,4-5,7-8,11-17,19H2,1-3H3,(H,24,25);1H
InChIKeySQENDYQXZWSIPL-UHFFFAOYSA-N
XLogP3.52
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.52
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

4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide
CID 111290223
4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111290033
N-(5-methoxypentyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290233
N-(3-butoxypropyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290269
N',3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide
CID 111143864
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
4-(3-methoxyphenyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]piperazine-1-carboximidamide
CID 111291275
N-cyclobutyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119153328
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210034
N-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111499497
N-ethyl-4-(3-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide
CID 111290933
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111878536

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide (CID 111290604) is 4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCN1CCCC(C)C1)N1CCN(c2cccc(OC)c2)CC1.I.
What is the InChIKey of 4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is SQENDYQXZWSIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-20-8-7-13-26(19-20)12-5-4-11-25-23(24-2)28-16-14-27(15-17-28)21-9-6-10-22(18-21)29-3;/h6,9-10,18,20H,4-5,7-8,11-17,19H2,1-3H3,(H,24,25);1H.
What are the key properties of 4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111290604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).