N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide

C19H25ClN4OS — CID 111493476

IUPACN'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H25ClN4OS/c1-2-21-19(22-14-16(25)17-8-9-18(20)26-17)24-12-10-23(11-13-24)15-6-4-3-5-7-15/h3-9,16,25H,2,10-14H2,1H3,(H,21,22)
InChIKeyXWKXADJLPFSQHQ-UHFFFAOYSA-N
MW392.96 g/mol
LogP3.22
Rot. Bonds5

About N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide

N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide (PubChem CID 111493476) has the molecular formula C19H25ClN4OS and a molecular weight of 392.96 g/mol. Its IUPAC name is N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide
PubChem CID111493476
Molecular FormulaC19H25ClN4OS
Molecular Weight392.96 g/mol
Exact Mass392.14
IUPAC NameN'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H25ClN4OS/c1-2-21-19(22-14-16(25)17-8-9-18(20)26-17)24-12-10-23(11-13-24)15-6-4-3-5-7-15/h3-9,16,25H,2,10-14H2,1H3,(H,21,22)
InChIKeyXWKXADJLPFSQHQ-UHFFFAOYSA-N
XLogP3.22
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.96
LogP ≤ 53.22
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide (CID 111493476) is N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide is CCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide?
The InChIKey is XWKXADJLPFSQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4OS/c1-2-21-19(22-14-16(25)17-8-9-18(20)26-17)24-12-10-23(11-13-24)15-6-4-3-5-7-15/h3-9,16,25H,2,10-14H2,1H3,(H,21,22).
What are the key properties of N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide?
N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide has a molecular weight of 392.96 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 111493476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).