N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide

C16H24ClN3O — CID 111736881

IUPACN'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)N1CCC(COC)C1
InChIInChI=1S/C16H24ClN3O/c1-3-18-16(20-8-7-14(11-20)12-21-2)19-10-13-5-4-6-15(17)9-13/h4-6,9,14H,3,7-8,10-12H2,1-2H3,(H,18,19)
InChIKeySKXWBXOVXNUEKM-UHFFFAOYSA-N
MW309.84 g/mol
LogP2.77
Rot. Bonds5

About N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide

N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111736881) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111736881
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC NameN'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)N1CCC(COC)C1
InChIInChI=1S/C16H24ClN3O/c1-3-18-16(20-8-7-14(11-20)12-21-2)19-10-13-5-4-6-15(17)9-13/h4-6,9,14H,3,7-8,10-12H2,1-2H3,(H,18,19)
InChIKeySKXWBXOVXNUEKM-UHFFFAOYSA-N
XLogP2.77
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736975
N-ethyl-3-(methoxymethyl)-N'-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111737481
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745845
N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111978372
N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748498
N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735244
N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737913
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736206
N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748594
N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111735257
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737297
ethyl 4-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzoate;hydroiodide
CID 111737304

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide (CID 111736881) is N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1cccc(Cl)c1)N1CCC(COC)C1.
What is the InChIKey of N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is SKXWBXOVXNUEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O/c1-3-18-16(20-8-7-14(11-20)12-21-2)19-10-13-5-4-6-15(17)9-13/h4-6,9,14H,3,7-8,10-12H2,1-2H3,(H,18,19).
What are the key properties of N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 309.84 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111736881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).