1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

C22H36ClIN6O — CID 111177805

IUPAC1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCN1CCCC1C(=O)N(C)C)N1CCN(c2ccccc2Cl)CC1.I
InChIInChI=1S/C22H35ClN6O.HI/c1-24-22(25-11-7-13-27-12-6-10-20(27)21(30)26(2)3)29-16-14-28(15-17-29)19-9-5-4-8-18(19)23;/h4-5,8-9,20H,6-7,10-17H2,1-3H3,(H,24,25);1H
InChIKeyIPFMAUPEKYIRJG-UHFFFAOYSA-N
MW562.93 g/mol
LogP2.60
Rot. Bonds6

About 1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (PubChem CID 111177805) has the molecular formula C22H36ClIN6O and a molecular weight of 562.93 g/mol. Its IUPAC name is 1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
PubChem CID111177805
Molecular FormulaC22H36ClIN6O
Molecular Weight562.93 g/mol
Exact Mass562.17
IUPAC Name1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCN1CCCC1C(=O)N(C)C)N1CCN(c2ccccc2Cl)CC1.I
InChIInChI=1S/C22H35ClN6O.HI/c1-24-22(25-11-7-13-27-12-6-10-20(27)21(30)26(2)3)29-16-14-28(15-17-29)19-9-5-4-8-18(19)23;/h4-5,8-9,20H,6-7,10-17H2,1-3H3,(H,24,25);1H
InChIKeyIPFMAUPEKYIRJG-UHFFFAOYSA-N
XLogP2.60
TPSA54.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.93
LogP ≤ 52.60
H-Bond Donors ≤ 51
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

1-[3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111242160
1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111148576
N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111198565
4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111177333
4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177640
N,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111526947
1-[3-[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111583897
4-(2-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177888
1-[3-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111358156
1-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111268690
1-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111737699
4-(2-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177522

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (CID 111177805) is 1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is C/N=C(\NCCCN1CCCC1C(=O)N(C)C)N1CCN(c2ccccc2Cl)CC1.I.
What is the InChIKey of 1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The InChIKey is IPFMAUPEKYIRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN6O.HI/c1-24-22(25-11-7-13-27-12-6-10-20(27)21(30)26(2)3)29-16-14-28(15-17-29)19-9-5-4-8-18(19)23;/h4-5,8-9,20H,6-7,10-17H2,1-3H3,(H,24,25);1H.
What are the key properties of 1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 562.93 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 111177805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).