N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C25H40IN7 — CID 111743356

IUPACN-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCN(Cc2ccccc2)CC1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C25H39N7.HI/c1-26-25(32-13-10-23(21-32)24-18-28-29(2)20-24)27-11-6-7-12-30-14-16-31(17-15-30)19-22-8-4-3-5-9-22;/h3-5,8-9,18,20,23H,6-7,10-17,19,21H2,1-2H3,(H,26,27);1H
InChIKeyVVGOUASRVPKQSX-UHFFFAOYSA-N
MW565.55 g/mol
LogP3.00
Rot. Bonds8

About N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743356) has the molecular formula C25H40IN7 and a molecular weight of 565.55 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111743356
Molecular FormulaC25H40IN7
Molecular Weight565.55 g/mol
Exact Mass565.24
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCN(Cc2ccccc2)CC1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C25H39N7.HI/c1-26-25(32-13-10-23(21-32)24-18-28-29(2)20-24)27-11-6-7-12-30-14-16-31(17-15-30)19-22-8-4-3-5-9-22;/h3-5,8-9,18,20,23H,6-7,10-17,19,21H2,1-2H3,(H,26,27);1H
InChIKeyVVGOUASRVPKQSX-UHFFFAOYSA-N
XLogP3.00
TPSA51.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.55
LogP ≤ 53.00
H-Bond Donors ≤ 51
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'}

Analyze N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741443
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743374
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743400
N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740495
N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 111743034
N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723512
N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742735
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741526
N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742173
N'-methyl-3-(1-methylpyrazol-4-yl)-N-nonylpyrrolidine-1-carboximidamide;hydroiodide
CID 111742988
N-hexyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740555
N'-methyl-3-(1-methylpyrazol-4-yl)-N-pentylpyrrolidine-1-carboximidamide
CID 111743381

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111743356) is N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCN1CCN(Cc2ccccc2)CC1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is VVGOUASRVPKQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7.HI/c1-26-25(32-13-10-23(21-32)24-18-28-29(2)20-24)27-11-6-7-12-30-14-16-31(17-15-30)19-22-8-4-3-5-9-22;/h3-5,8-9,18,20,23H,6-7,10-17,19,21H2,1-2H3,(H,26,27);1H.
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 565.55 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).