1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

C20H32IN5O3 — CID 111843624

IUPAC1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCN1CCCC1C(=O)N(C)C)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C20H31N5O3.HI/c1-21-20(23-13-15-7-8-17-18(12-15)28-14-27-17)22-9-5-11-25-10-4-6-16(25)19(26)24(2)3;/h7-8,12,16H,4-6,9-11,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyXLANRTQGUBHWCZ-UHFFFAOYSA-N
MW517.41 g/mol
LogP1.64
Rot. Bonds7

About 1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (PubChem CID 111843624) has the molecular formula C20H32IN5O3 and a molecular weight of 517.41 g/mol. Its IUPAC name is 1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
PubChem CID111843624
Molecular FormulaC20H32IN5O3
Molecular Weight517.41 g/mol
Exact Mass517.15
IUPAC Name1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCN1CCCC1C(=O)N(C)C)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C20H31N5O3.HI/c1-21-20(23-13-15-7-8-17-18(12-15)28-14-27-17)22-9-5-11-25-10-4-6-16(25)19(26)24(2)3;/h7-8,12,16H,4-6,9-11,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyXLANRTQGUBHWCZ-UHFFFAOYSA-N
XLogP1.64
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 52521310
N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111198565
N,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111377086
N,N-dimethyl-1-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111257477
1-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111215614
1-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111215615
N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111295258
1-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111878197
1-[3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111867311
1-[3-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111358156
1-[3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111222039
N,N-dimethyl-1-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 110978722

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (CID 111843624) is 1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is C/N=C(\NCCCN1CCCC1C(=O)N(C)C)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The InChIKey is XLANRTQGUBHWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3.HI/c1-21-20(23-13-15-7-8-17-18(12-15)28-14-27-17)22-9-5-11-25-10-4-6-16(25)19(26)24(2)3;/h7-8,12,16H,4-6,9-11,13-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 517.41 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 111843624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).