N'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide

C17H19ClN4O — CID 58861140

IUPACN'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide
SMILESON/C=N/c1ccc(N2CCN(c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C17H19ClN4O/c18-16-12-14(19-13-20-23)6-7-17(16)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12-13,23H,8-11H2,(H,19,20)
InChIKeyKKMAMMBPSSWPEA-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.31
Rot. Bonds4

About N'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide

N'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide (PubChem CID 58861140) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is N'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide.

Molecular Properties

Compound NameN'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide
PubChem CID58861140
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC NameN'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide
SMILESON/C=N/c1ccc(N2CCN(c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C17H19ClN4O/c18-16-12-14(19-13-20-23)6-7-17(16)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12-13,23H,8-11H2,(H,19,20)
InChIKeyKKMAMMBPSSWPEA-UHFFFAOYSA-N
XLogP3.31
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide?
The IUPAC name of N'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide (CID 58861140) is N'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide.
What is the SMILES notation for N'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide?
The canonical SMILES for N'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide is ON/C=N/c1ccc(N2CCN(c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of N'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide?
The InChIKey is KKMAMMBPSSWPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c18-16-12-14(19-13-20-23)6-7-17(16)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12-13,23H,8-11H2,(H,19,20).
What are the key properties of N'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide?
N'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide has a molecular weight of 330.82 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide is sourced from PubChem (CID 58861140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).