4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C23H30ClIN4O — CID 111068031

IUPAC4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1(c2ccccc2)CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H29ClN4O.HI/c24-20-6-8-21(9-7-20)27-12-14-28(15-13-27)22(25)26-18-23(10-16-29-17-11-23)19-4-2-1-3-5-19;/h1-9H,10-18H2,(H2,25,26);1H
InChIKeyUTJANCPZBJEXSL-UHFFFAOYSA-N
MW540.88 g/mol
LogP4.14
Rot. Bonds4

About 4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111068031) has the molecular formula C23H30ClIN4O and a molecular weight of 540.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111068031
Molecular FormulaC23H30ClIN4O
Molecular Weight540.88 g/mol
Exact Mass540.12
IUPAC Name4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1(c2ccccc2)CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H29ClN4O.HI/c24-20-6-8-21(9-7-20)27-12-14-28(15-13-27)22(25)26-18-23(10-16-29-17-11-23)19-4-2-1-3-5-19;/h1-9H,10-18H2,(H2,25,26);1H
InChIKeyUTJANCPZBJEXSL-UHFFFAOYSA-N
XLogP4.14
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.88
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-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'-[(1-phenylcyclopropyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111038801
N'-[(1-phenylcyclobutyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111038642
4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide
CID 111069176
4-(4-chlorophenyl)-N'-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine-1-carboximidamide
CID 120973315
N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111805279
4-(4-chlorophenyl)-N'-[[1-(difluoromethyl)cyclopropyl]methyl]piperazine-1-carboximidamide
CID 120662414
N'-[(1-phenylcyclobutyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119117895
4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111089788
N'-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111081407
N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111077358
N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide
CID 111038851
4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111068031) is 4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CC1(c2ccccc2)CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is UTJANCPZBJEXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O.HI/c24-20-6-8-21(9-7-20)27-12-14-28(15-13-27)22(25)26-18-23(10-16-29-17-11-23)19-4-2-1-3-5-19;/h1-9H,10-18H2,(H2,25,26);1H.
What are the key properties of 4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 540.88 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111068031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).