N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide

C21H43IN6O — CID 111387370

IUPACN,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCCCN1CCCC1C(=O)N(C)C.I
InChIInChI=1S/C21H42N6O.HI/c1-18-9-16-26(17-10-18)13-6-11-23-21(22-2)24-12-7-15-27-14-5-8-19(27)20(28)25(3)4;/h18-19H,5-17H2,1-4H3,(H2,22,23,24);1H
InChIKeySFKNQYDEXNFXJX-UHFFFAOYSA-N
MW522.52 g/mol
LogP1.83
Rot. Bonds9

About N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide

N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide (PubChem CID 111387370) has the molecular formula C21H43IN6O and a molecular weight of 522.52 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
PubChem CID111387370
Molecular FormulaC21H43IN6O
Molecular Weight522.52 g/mol
Exact Mass522.25
IUPAC NameN,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCCCN1CCCC1C(=O)N(C)C.I
InChIInChI=1S/C21H42N6O.HI/c1-18-9-16-26(17-10-18)13-6-11-23-21(22-2)24-12-7-15-27-14-5-8-19(27)20(28)25(3)4;/h18-19H,5-17H2,1-4H3,(H2,22,23,24);1H
InChIKeySFKNQYDEXNFXJX-UHFFFAOYSA-N
XLogP1.83
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,N-dimethyl-1-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111416179
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-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111222039
N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111198565
1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110945294
1-[3-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111143249
N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111408597
N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111295258
N,N-dimethyl-1-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111257477
1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111936731
1-[3-[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111583897

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?
The IUPAC name of N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide (CID 111387370) is N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide is C/N=C(/NCCCN1CCC(C)CC1)NCCCN1CCCC1C(=O)N(C)C.I.
What is the InChIKey of N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?
The InChIKey is SFKNQYDEXNFXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O.HI/c1-18-9-16-26(17-10-18)13-6-11-23-21(22-2)24-12-7-15-27-14-5-8-19(27)20(28)25(3)4;/h18-19H,5-17H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?
N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 522.52 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 111387370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).