N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide

C21H36IN5O — CID 111198565

IUPACN,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
SMILESC/N=C(/NCCCc1ccccc1)NCCCN1CCCC1C(=O)N(C)C.I
InChIInChI=1S/C21H35N5O.HI/c1-22-21(23-14-7-12-18-10-5-4-6-11-18)24-15-9-17-26-16-8-13-19(26)20(27)25(2)3;/h4-6,10-11,19H,7-9,12-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyUQAIAGORMMBTBC-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.34
Rot. Bonds9

About N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide

N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide (PubChem CID 111198565) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
PubChem CID111198565
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC NameN,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
SMILESC/N=C(/NCCCc1ccccc1)NCCCN1CCCC1C(=O)N(C)C.I
InChIInChI=1S/C21H35N5O.HI/c1-22-21(23-14-7-12-18-10-5-4-6-11-18)24-15-9-17-26-16-8-13-19(26)20(27)25(2)3;/h4-6,10-11,19H,7-9,12-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyUQAIAGORMMBTBC-UHFFFAOYSA-N
XLogP2.34
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
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

1-[3-[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111583897
1-[3-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111199966
1-[3-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111358156
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-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111215614
1-[3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111867311
N,N-dimethyl-1-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 110978722
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-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111352425
N,N-dimethyl-1-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111257477
N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111387370
N,N-dimethyl-1-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111416179

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?
The IUPAC name of N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide (CID 111198565) is N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide is C/N=C(/NCCCc1ccccc1)NCCCN1CCCC1C(=O)N(C)C.I.
What is the InChIKey of N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?
The InChIKey is UQAIAGORMMBTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-22-21(23-14-7-12-18-10-5-4-6-11-18)24-15-9-17-26-16-8-13-19(26)20(27)25(2)3;/h4-6,10-11,19H,7-9,12-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?
N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 111198565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).