N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide

C22H36N4O — CID 111526016

IUPACN'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCCN1CCCC1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C22H36N4O/c1-23-22(24-12-5-6-13-25-14-7-8-15-25)26-16-11-21(17-26)19-27-18-20-9-3-2-4-10-20/h2-4,9-10,21H,5-8,11-19H2,1H3,(H,23,24)
InChIKeyPNTGKYNWPYXSPH-UHFFFAOYSA-N
MW372.56 g/mol
LogP2.98
Rot. Bonds9

About N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide

N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide (PubChem CID 111526016) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide
PubChem CID111526016
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC NameN'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCCN1CCCC1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C22H36N4O/c1-23-22(24-12-5-6-13-25-14-7-8-15-25)26-16-11-21(17-26)19-27-18-20-9-3-2-4-10-20/h2-4,9-10,21H,5-8,11-19H2,1H3,(H,23,24)
InChIKeyPNTGKYNWPYXSPH-UHFFFAOYSA-N
XLogP2.98
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525695
3-(2-methoxyethoxymethyl)-N'-methyl-N-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748026
N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527498
N-(3-ethoxypropyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526037
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
N-[3-[benzyl(methyl)amino]propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527506
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-[3-(benzenesulfonyl)propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526120
N,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111526947
3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111737653
3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725338
N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723512

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide (CID 111526016) is N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide is C/N=C(\NCCCCN1CCCC1)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide?
The InChIKey is PNTGKYNWPYXSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O/c1-23-22(24-12-5-6-13-25-14-7-8-15-25)26-16-11-21(17-26)19-27-18-20-9-3-2-4-10-20/h2-4,9-10,21H,5-8,11-19H2,1H3,(H,23,24).
What are the key properties of N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide?
N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide has a molecular weight of 372.56 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111526016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).