N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide

C16H24BrN3O — CID 111978372

IUPACN'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Br)cc1)N1CCC(COC)C1
InChIInChI=1S/C16H24BrN3O/c1-3-18-16(20-9-8-14(11-20)12-21-2)19-10-13-4-6-15(17)7-5-13/h4-7,14H,3,8-12H2,1-2H3,(H,18,19)
InChIKeyVQRCAPMOSFRVNT-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.88
Rot. Bonds5

About N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide

N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111978372) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111978372
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC NameN'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Br)cc1)N1CCC(COC)C1
InChIInChI=1S/C16H24BrN3O/c1-3-18-16(20-9-8-14(11-20)12-21-2)19-10-13-4-6-15(17)7-5-13/h4-7,14H,3,8-12H2,1-2H3,(H,18,19)
InChIKeyVQRCAPMOSFRVNT-UHFFFAOYSA-N
XLogP2.88
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.88
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'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736206
N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111735257
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
ethyl 4-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzoate;hydroiodide
CID 111737304
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111745777
N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736881
N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735244
3-(ethoxymethyl)-N-ethyl-N'-[(4-hydroxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111985449
N-ethyl-4-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111747539
N'-[(4-tert-butylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746116
N-ethyl-3-(methoxymethyl)-N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736214
N-ethyl-3-(methoxymethyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737510

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide (CID 111978372) is N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(Br)cc1)N1CCC(COC)C1.
What is the InChIKey of N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is VQRCAPMOSFRVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-3-18-16(20-9-8-14(11-20)12-21-2)19-10-13-4-6-15(17)7-5-13/h4-7,14H,3,8-12H2,1-2H3,(H,18,19).
What are the key properties of N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 354.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111978372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).