4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

C21H34ClIN4O2 — CID 111325621

IUPAC4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)COCC1CC1)N1CCN(Cc2ccc(Cl)cc2)CC1.I
InChIInChI=1S/C21H33ClN4O2.HI/c1-2-23-21(24-13-20(27)16-28-15-18-3-4-18)26-11-9-25(10-12-26)14-17-5-7-19(22)8-6-17;/h5-8,18,20,27H,2-4,9-16H2,1H3,(H,23,24);1H
InChIKeyUEIJGZFKMZXKSH-UHFFFAOYSA-N
MW536.89 g/mol
LogP2.83
Rot. Bonds9

About 4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111325621) has the molecular formula C21H34ClIN4O2 and a molecular weight of 536.89 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111325621
Molecular FormulaC21H34ClIN4O2
Molecular Weight536.89 g/mol
Exact Mass536.14
IUPAC Name4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)COCC1CC1)N1CCN(Cc2ccc(Cl)cc2)CC1.I
InChIInChI=1S/C21H33ClN4O2.HI/c1-2-23-21(24-13-20(27)16-28-15-18-3-4-18)26-11-9-25(10-12-26)14-17-5-7-19(22)8-6-17;/h5-8,18,20,27H,2-4,9-16H2,1H3,(H,23,24);1H
InChIKeyUEIJGZFKMZXKSH-UHFFFAOYSA-N
XLogP2.83
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.89
LogP ≤ 52.83
H-Bond Donors ≤ 52
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

N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide
CID 111347546
N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide
CID 111154732
N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide
CID 111367474
N-ethyl-N'-[2-hydroxy-3-(2-methylpropoxy)propyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111210256
1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111293244
2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111325611
N'-[2-(4-chlorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955953
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine
CID 111414534
1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294938
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111362930
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111378427
4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111516914

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 111325621) is 4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)COCC1CC1)N1CCN(Cc2ccc(Cl)cc2)CC1.I.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is UEIJGZFKMZXKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O2.HI/c1-2-23-21(24-13-20(27)16-28-15-18-3-4-18)26-11-9-25(10-12-26)14-17-5-7-19(22)8-6-17;/h5-8,18,20,27H,2-4,9-16H2,1H3,(H,23,24);1H.
What are the key properties of 4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 536.89 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111325621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).