N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

C24H31N5O — CID 111526751

IUPACN-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C24H31N5O/c1-3-25-24(26-15-23-27-21-11-7-8-12-22(21)28(23)2)29-14-13-20(16-29)18-30-17-19-9-5-4-6-10-19/h4-12,20H,3,13-18H2,1-2H3,(H,25,26)
InChIKeyKZGQKDRYERTQGA-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.58
Rot. Bonds7

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

N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111526751) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111526751
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC NameN-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C24H31N5O/c1-3-25-24(26-15-23-27-21-11-7-8-12-22(21)28(23)2)29-14-13-20(16-29)18-30-17-19-9-5-4-6-10-19/h4-12,20H,3,13-18H2,1-2H3,(H,25,26)
InChIKeyKZGQKDRYERTQGA-UHFFFAOYSA-N
XLogP3.58
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.58
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-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527334
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526031
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-ethyl-3-(phenylmethoxymethyl)-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111525796
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527416
N-ethyl-N'-[(2-methoxy-3-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527064
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527279
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526647
N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527344
4-[[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111527523
N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527029

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (CID 111526751) is N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1nc2ccccc2n1C)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is KZGQKDRYERTQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-3-25-24(26-15-23-27-21-11-7-8-12-22(21)28(23)2)29-14-13-20(16-29)18-30-17-19-9-5-4-6-10-19/h4-12,20H,3,13-18H2,1-2H3,(H,25,26).
What are the key properties of N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 405.55 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111526751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).