4-(4-chlorophenyl)-N'-[3-(2-oxoazepan-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide

C20H31ClIN5O — CID 111030659

IUPAC4-(4-chlorophenyl)-N'-[3-(2-oxoazepan-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCCN1CCCCCC1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClN5O.HI/c21-17-6-8-18(9-7-17)24-13-15-26(16-14-24)20(22)23-10-4-12-25-11-3-1-2-5-19(25)27;/h6-9H,1-5,10-16H2,(H2,22,23);1H
InChIKeyVBPBCSZSHLSETB-UHFFFAOYSA-N
MW519.86 g/mol
LogP3.19
Rot. Bonds5

About 4-(4-chlorophenyl)-N'-[3-(2-oxoazepan-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide

4-(4-chlorophenyl)-N'-[3-(2-oxoazepan-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111030659) has the molecular formula C20H31ClIN5O and a molecular weight of 519.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[3-(2-oxoazepan-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N'-[3-(2-oxoazepan-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111030659
Molecular FormulaC20H31ClIN5O
Molecular Weight519.86 g/mol
Exact Mass519.13
IUPAC Name4-(4-chlorophenyl)-N'-[3-(2-oxoazepan-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCCN1CCCCCC1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClN5O.HI/c21-17-6-8-18(9-7-17)24-13-15-26(16-14-24)20(22)23-10-4-12-25-11-3-1-2-5-19(25)27;/h6-9H,1-5,10-16H2,(H2,22,23);1H
InChIKeyVBPBCSZSHLSETB-UHFFFAOYSA-N
XLogP3.19
TPSA65.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.86
LogP ≤ 53.19
H-Bond Donors ≤ 51
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

4-(4-chlorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111023124
N'-[3-(2-oxoazepan-1-yl)propyl]thiomorpholine-4-carboximidamide
CID 111030658
4-(4-chlorophenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111067213
4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931
4-(4-chlorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111046626
N'-but-3-ynyl-4-(4-chlorophenyl)piperazine-1-carboximidamide
CID 119147787
N'-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023136
4-(4-chlorophenyl)-N'-[2-(4-ethylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111057235
4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111071067
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 118727897
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111090882
4-(4-chlorophenyl)-N'-[3-(oxan-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 110033350

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N'-[3-(2-oxoazepan-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-chlorophenyl)-N'-[3-(2-oxoazepan-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111030659) is 4-(4-chlorophenyl)-N'-[3-(2-oxoazepan-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-chlorophenyl)-N'-[3-(2-oxoazepan-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-chlorophenyl)-N'-[3-(2-oxoazepan-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CCCN1CCCCCC1=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N'-[3-(2-oxoazepan-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VBPBCSZSHLSETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O.HI/c21-17-6-8-18(9-7-17)24-13-15-26(16-14-24)20(22)23-10-4-12-25-11-3-1-2-5-19(25)27;/h6-9H,1-5,10-16H2,(H2,22,23);1H.
What are the key properties of 4-(4-chlorophenyl)-N'-[3-(2-oxoazepan-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-chlorophenyl)-N'-[3-(2-oxoazepan-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 519.86 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N'-[3-(2-oxoazepan-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111030659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).