N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

C23H38N4O — CID 111526569

IUPACN'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(C)N1CCCCC1C)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C23H38N4O/c1-19-9-7-8-13-27(19)20(2)15-25-23(24-3)26-14-12-22(16-26)18-28-17-21-10-5-4-6-11-21/h4-6,10-11,19-20,22H,7-9,12-18H2,1-3H3,(H,24,25)
InChIKeyHYGRMWALCFEHGE-UHFFFAOYSA-N
MW386.58 g/mol
LogP3.36
Rot. Bonds7

About N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111526569) has the molecular formula C23H38N4O and a molecular weight of 386.58 g/mol. Its IUPAC name is N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111526569
Molecular FormulaC23H38N4O
Molecular Weight386.58 g/mol
Exact Mass386.30
IUPAC NameN'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(C)N1CCCCC1C)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C23H38N4O/c1-19-9-7-8-13-27(19)20(2)15-25-23(24-3)26-14-12-22(16-26)18-28-17-21-10-5-4-6-11-21/h4-6,10-11,19-20,22H,7-9,12-18H2,1-3H3,(H,24,25)
InChIKeyHYGRMWALCFEHGE-UHFFFAOYSA-N
XLogP3.36
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide
CID 111526286
N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111985276
N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527498
N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111525878
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111525610
N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide
CID 111526016
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526019
3-(methoxymethyl)-N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736402
N-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (CID 111526569) is N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is C/N=C(/NCC(C)N1CCCCC1C)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is HYGRMWALCFEHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O/c1-19-9-7-8-13-27(19)20(2)15-25-23(24-3)26-14-12-22(16-26)18-28-17-21-10-5-4-6-11-21/h4-6,10-11,19-20,22H,7-9,12-18H2,1-3H3,(H,24,25).
What are the key properties of N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 386.58 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111526569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).