methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide

C20H32IN3O2 — CID 111724452

IUPACmethyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
SMILESC/N=C(\NCCCCCC(=O)OC)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C20H31N3O2.HI/c1-21-20(22-13-8-4-7-11-19(24)25-2)23-14-12-18(16-23)15-17-9-5-3-6-10-17;/h3,5-6,9-10,18H,4,7-8,11-16H2,1-2H3,(H,21,22);1H
InChIKeyBBWCCOPWBLJBST-UHFFFAOYSA-N
MW473.40 g/mol
LogP3.48
Rot. Bonds8

About methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111724452) has the molecular formula C20H32IN3O2 and a molecular weight of 473.40 g/mol. Its IUPAC name is methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
PubChem CID111724452
Molecular FormulaC20H32IN3O2
Molecular Weight473.40 g/mol
Exact Mass473.15
IUPAC Namemethyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
SMILESC/N=C(\NCCCCCC(=O)OC)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C20H31N3O2.HI/c1-21-20(22-13-8-4-7-11-19(24)25-2)23-14-12-18(16-23)15-17-9-5-3-6-10-17;/h3,5-6,9-10,18H,4,7-8,11-16H2,1-2H3,(H,21,22);1H
InChIKeyBBWCCOPWBLJBST-UHFFFAOYSA-N
XLogP3.48
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 6-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]hexanoate;hydroiodide
CID 111722696
3-benzyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725147
4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111724834
3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725338
3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725268
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
methyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
CID 111748337
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 111724827
methyl 5-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 110959728
3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725610
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
CID 111725019
3-(2-methoxyethoxymethyl)-N'-methyl-N-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748026

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide (CID 111724452) is methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide is C/N=C(\NCCCCCC(=O)OC)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is BBWCCOPWBLJBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.HI/c1-21-20(22-13-8-4-7-11-19(24)25-2)23-14-12-18(16-23)15-17-9-5-3-6-10-17;/h3,5-6,9-10,18H,4,7-8,11-16H2,1-2H3,(H,21,22);1H.
What are the key properties of methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide?
methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111724452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).