3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide

C21H37IN4 — CID 111725268

IUPAC3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN(C)C(C)C)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C21H36N4.HI/c1-18(2)24(4)14-9-8-13-23-21(22-3)25-15-12-20(17-25)16-19-10-6-5-7-11-19;/h5-7,10-11,18,20H,8-9,12-17H2,1-4H3,(H,22,23);1H
InChIKeyJELSUNFASJVYBP-UHFFFAOYSA-N
MW472.46 g/mol
LogP3.86
Rot. Bonds8

About 3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide

3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111725268) has the molecular formula C21H37IN4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111725268
Molecular FormulaC21H37IN4
Molecular Weight472.46 g/mol
Exact Mass472.21
IUPAC Name3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN(C)C(C)C)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C21H36N4.HI/c1-18(2)24(4)14-9-8-13-23-21(22-3)25-15-12-20(17-25)16-19-10-6-5-7-11-19;/h5-7,10-11,18,20H,8-9,12-17H2,1-4H3,(H,22,23);1H
InChIKeyJELSUNFASJVYBP-UHFFFAOYSA-N
XLogP3.86
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.86
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723828
methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
CID 111724452
3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725338
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 111724827
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
3-benzyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725147
3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725610
4-benzyl-N-[4-(diethylamino)butyl]-N'-methylpiperidine-1-carboximidamide
CID 111152434
3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725455
4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111724834
3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724682
N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide
CID 111724699

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111725268) is 3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCN(C)C(C)C)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is JELSUNFASJVYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4.HI/c1-18(2)24(4)14-9-8-13-23-21(22-3)25-15-12-20(17-25)16-19-10-6-5-7-11-19;/h5-7,10-11,18,20H,8-9,12-17H2,1-4H3,(H,22,23);1H.
What are the key properties of 3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 472.46 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111725268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).