3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide

C22H37N5O — CID 111737653

IUPAC3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCCN1CCN(c2ccccc2)CC1)N1CCC(COC)C1
InChIInChI=1S/C22H37N5O/c1-23-22(27-13-10-20(18-27)19-28-2)24-11-6-7-12-25-14-16-26(17-15-25)21-8-4-3-5-9-21/h3-5,8-9,20H,6-7,10-19H2,1-2H3,(H,23,24)
InChIKeyWMYBEBMQWYYLOL-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.13
Rot. Bonds8

About 3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide

3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide (PubChem CID 111737653) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is 3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
PubChem CID111737653
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC Name3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCCN1CCN(c2ccccc2)CC1)N1CCC(COC)C1
InChIInChI=1S/C22H37N5O/c1-23-22(27-13-10-20(18-27)19-28-2)24-11-6-7-12-25-14-16-26(17-15-25)21-8-4-3-5-9-21/h3-5,8-9,20H,6-7,10-19H2,1-2H3,(H,23,24)
InChIKeyWMYBEBMQWYYLOL-UHFFFAOYSA-N
XLogP2.13
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.13
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

3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736342
N-[4-(4-ethylpiperazin-1-yl)butyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737112
methyl 1-[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252989
3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746474
N',4-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111210597
3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725338
N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide
CID 111526016
3-(methoxymethyl)-N'-methyl-N-[3-(N-methylanilino)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737384
3-benzyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725147
N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749400
3-(methoxymethyl)-N'-methyl-N-pentylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737726
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide (CID 111737653) is 3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide is C/N=C(\NCCCCN1CCN(c2ccccc2)CC1)N1CCC(COC)C1.
What is the InChIKey of 3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide?
The InChIKey is WMYBEBMQWYYLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-23-22(27-13-10-20(18-27)19-28-2)24-11-6-7-12-25-14-16-26(17-15-25)21-8-4-3-5-9-21/h3-5,8-9,20H,6-7,10-19H2,1-2H3,(H,23,24).
What are the key properties of 3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide?
3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide has a molecular weight of 387.57 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111737653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).