N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

C22H31N5O — CID 109403547

IUPACN-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cccc(N(C)C)n1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C22H31N5O/c1-23-22(24-14-20-10-7-11-21(25-20)26(2)3)27-13-12-19(15-27)17-28-16-18-8-5-4-6-9-18/h4-11,19H,12-17H2,1-3H3,(H,23,24)
InChIKeySYKDLCWRJNDNEJ-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.76
Rot. Bonds7

About N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 109403547) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID109403547
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cccc(N(C)C)n1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C22H31N5O/c1-23-22(24-14-20-10-7-11-21(25-20)26(2)3)27-13-12-19(15-27)17-28-16-18-8-5-4-6-9-18/h4-11,19H,12-17H2,1-3H3,(H,23,24)
InChIKeySYKDLCWRJNDNEJ-UHFFFAOYSA-N
XLogP2.76
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 109403546
N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526218
N-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526104
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-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527532
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527391
3-benzyl-N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724700
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427013

Frequently Asked Questions

What is the IUPAC name of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (CID 109403547) is N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is C/N=C(/NCc1cccc(N(C)C)n1)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is SYKDLCWRJNDNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-23-22(24-14-20-10-7-11-21(25-20)26(2)3)27-13-12-19(15-27)17-28-16-18-8-5-4-6-9-18/h4-11,19H,12-17H2,1-3H3,(H,23,24).
What are the key properties of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 381.52 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 109403547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).