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

C23H39N5O — CID 111290223

IUPAC4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCN1CCC(C)CC1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H39N5O/c1-20-9-13-26(14-10-20)12-5-4-11-25-23(24-2)28-17-15-27(16-18-28)21-7-6-8-22(19-21)29-3/h6-8,19-20H,4-5,9-18H2,1-3H3,(H,24,25)
InChIKeyFVBQTKYHSJIFEH-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.90
Rot. Bonds7

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

4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide (PubChem CID 111290223) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide
PubChem CID111290223
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCN1CCC(C)CC1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H39N5O/c1-20-9-13-26(14-10-20)12-5-4-11-25-23(24-2)28-17-15-27(16-18-28)21-7-6-8-22(19-21)29-3/h6-8,19-20H,4-5,9-18H2,1-3H3,(H,24,25)
InChIKeyFVBQTKYHSJIFEH-UHFFFAOYSA-N
XLogP2.90
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.90
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'}

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Related Compounds

4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111290604
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-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210034
N-(3-butoxypropyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290269
N',4-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111210597
4-(3-methoxyphenyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]piperazine-1-carboximidamide
CID 111291275
N-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111499497
3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111290999
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290688
4-(3-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide
CID 111290797

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide (CID 111290223) is 4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide is C/N=C(\NCCCCN1CCC(C)CC1)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of 4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide?
The InChIKey is FVBQTKYHSJIFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-20-9-13-26(14-10-20)12-5-4-11-25-23(24-2)28-17-15-27(16-18-28)21-7-6-8-22(19-21)29-3/h6-8,19-20H,4-5,9-18H2,1-3H3,(H,24,25).
What are the key properties of 4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide?
4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide has a molecular weight of 401.60 g/mol, XLogP of 2.90, 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-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111290223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).