N-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide

C18H29N3O — CID 111724061

IUPACN-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
SMILESCCCCOCCN/C(=N\C)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H29N3O/c1-3-4-13-22-14-11-20-18(19-2)21-12-10-17(15-21)16-8-6-5-7-9-16/h5-9,17H,3-4,10-15H2,1-2H3,(H,19,20)
InChIKeyWAYILRVTLIEAMB-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.87
Rot. Bonds7

About N-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide

N-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide (PubChem CID 111724061) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is N-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
PubChem CID111724061
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC NameN-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
SMILESCCCCOCCN/C(=N\C)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H29N3O/c1-3-4-13-22-14-11-20-18(19-2)21-12-10-17(15-21)16-8-6-5-7-9-16/h5-9,17H,3-4,10-15H2,1-2H3,(H,19,20)
InChIKeyWAYILRVTLIEAMB-UHFFFAOYSA-N
XLogP2.87
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxypropyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723410
N'-methyl-N-(2-phenoxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723460
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N-[4-(diethylamino)butyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723251
N-(2-methoxyethyl)-2-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]acetamide
CID 111722929
N'-methyl-3-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111724300
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723512
N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723828
N'-methyl-3-phenyl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111992856
tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111723154
methyl 6-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]hexanoate;hydroiodide
CID 111722696

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide?
The IUPAC name of N-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide (CID 111724061) is N-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide is CCCCOCCN/C(=N\C)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide?
The InChIKey is WAYILRVTLIEAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-3-4-13-22-14-11-20-18(19-2)21-12-10-17(15-21)16-8-6-5-7-9-16/h5-9,17H,3-4,10-15H2,1-2H3,(H,19,20).
What are the key properties of N-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide?
N-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide has a molecular weight of 303.45 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111724061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).