N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide

C22H39IN6 — CID 111743846

IUPACN'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C1CCN(/C(=N\C)NCc2cccnc2N2CCN(C)CC2)C1.I
InChIInChI=1S/C22H38N6.HI/c1-5-18(6-2)20-9-11-28(17-20)22(23-3)25-16-19-8-7-10-24-21(19)27-14-12-26(4)13-15-27;/h7-8,10,18,20H,5-6,9,11-17H2,1-4H3,(H,23,25);1H
InChIKeyDINMHKVXEAKGNY-UHFFFAOYSA-N
MW514.50 g/mol
LogP3.28
Rot. Bonds6

About N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743846) has the molecular formula C22H39IN6 and a molecular weight of 514.50 g/mol. Its IUPAC name is N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111743846
Molecular FormulaC22H39IN6
Molecular Weight514.50 g/mol
Exact Mass514.23
IUPAC NameN'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C1CCN(/C(=N\C)NCc2cccnc2N2CCN(C)CC2)C1.I
InChIInChI=1S/C22H38N6.HI/c1-5-18(6-2)20-9-11-28(17-20)22(23-3)25-16-19-8-7-10-24-21(19)27-14-12-26(4)13-15-27;/h7-8,10,18,20H,5-6,9,11-17H2,1-4H3,(H,23,25);1H
InChIKeyDINMHKVXEAKGNY-UHFFFAOYSA-N
XLogP3.28
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111744069
N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144466
N',2,2-trimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide
CID 109488207
N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377155
4-(3-methoxyphenyl)-N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111291180
1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111734618
N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743714
2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111204454
N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743811
N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442201
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111262878
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111957684

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111743846) is N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is CCC(CC)C1CCN(/C(=N\C)NCc2cccnc2N2CCN(C)CC2)C1.I.
What is the InChIKey of N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is DINMHKVXEAKGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6.HI/c1-5-18(6-2)20-9-11-28(17-20)22(23-3)25-16-19-8-7-10-24-21(19)27-14-12-26(4)13-15-27;/h7-8,10,18,20H,5-6,9,11-17H2,1-4H3,(H,23,25);1H.
What are the key properties of N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 514.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).