N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

C21H26N4O3 — CID 111527333

IUPACN'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C21H26N4O3/c1-22-21(23-13-18-8-5-9-20(12-18)25(26)27)24-11-10-19(14-24)16-28-15-17-6-3-2-4-7-17/h2-9,12,19H,10-11,13-16H2,1H3,(H,22,23)
InChIKeyLRTXGHIBIITRTL-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.21
Rot. Bonds7

About N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111527333) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111527333
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C21H26N4O3/c1-22-21(23-13-18-8-5-9-20(12-18)25(26)27)24-11-10-19(14-24)16-28-15-17-6-3-2-4-7-17/h2-9,12,19H,10-11,13-16H2,1H3,(H,22,23)
InChIKeyLRTXGHIBIITRTL-UHFFFAOYSA-N
XLogP3.21
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.21
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748830
N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527193
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526104
N-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526538
N'-methyl-3-(phenylmethoxymethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111526272
N',3-dimethyl-N-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 111144184
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527532
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526865
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

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (CID 111527333) is N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is C/N=C(/NCc1cccc([N+](=O)[O-])c1)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is LRTXGHIBIITRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-22-21(23-13-18-8-5-9-20(12-18)25(26)27)24-11-10-19(14-24)16-28-15-17-6-3-2-4-7-17/h2-9,12,19H,10-11,13-16H2,1H3,(H,22,23).
What are the key properties of N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 382.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111527333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).