N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide

C22H29ClIN5O — CID 110960066

IUPACN-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccccc1Cl)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H28ClN5O.HI/c1-24-22(26-12-11-25-21(29)19-9-5-6-10-20(19)23)28-15-13-27(14-16-28)17-18-7-3-2-4-8-18;/h2-10H,11-17H2,1H3,(H,24,26)(H,25,29);1H
InChIKeyBQEWWKDVOLYQSX-UHFFFAOYSA-N
MW541.87 g/mol
LogP3.08
Rot. Bonds6

About N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide

N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide (PubChem CID 110960066) has the molecular formula C22H29ClIN5O and a molecular weight of 541.87 g/mol. Its IUPAC name is N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide
PubChem CID110960066
Molecular FormulaC22H29ClIN5O
Molecular Weight541.87 g/mol
Exact Mass541.11
IUPAC NameN-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccccc1Cl)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H28ClN5O.HI/c1-24-22(26-12-11-25-21(29)19-9-5-6-10-20(19)23)28-15-13-27(14-16-28)17-18-7-3-2-4-8-18;/h2-10H,11-17H2,1H3,(H,24,26)(H,25,29);1H
InChIKeyBQEWWKDVOLYQSX-UHFFFAOYSA-N
XLogP3.08
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.87
LogP ≤ 53.08
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

methyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254558
4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 110959674
2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111165221
N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110959957
N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110959953
methyl 5-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 110959728
N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110959732
4-benzyl-N-(2-ethoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110960562
3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 110960480
ethyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155754
N-[2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111357465
4-benzyl-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 110959622

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide?
The IUPAC name of N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide (CID 110960066) is N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide?
The canonical SMILES for N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide is C/N=C(\NCCNC(=O)c1ccccc1Cl)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide?
The InChIKey is BQEWWKDVOLYQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O.HI/c1-24-22(26-12-11-25-21(29)19-9-5-6-10-20(19)23)28-15-13-27(14-16-28)17-18-7-3-2-4-8-18;/h2-10H,11-17H2,1H3,(H,24,26)(H,25,29);1H.
What are the key properties of N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide?
N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide has a molecular weight of 541.87 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide is sourced from PubChem (CID 110960066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).