2-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol

C19H22ClN3O — CID 135492285

IUPAC2-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1O
InChIInChI=1S/C19H22ClN3O/c1-15(18-4-2-3-5-19(18)24)21-23-12-10-22(11-13-23)14-16-6-8-17(20)9-7-16/h2-9,24H,10-14H2,1H3/b21-15+
InChIKeyWWZZKIOCWRHJIB-RCCKNPSSSA-N
MW343.86 g/mol
LogP3.59
Rot. Bonds4

About 2-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol

2-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol (PubChem CID 135492285) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 2-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name2-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol
PubChem CID135492285
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name2-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1O
InChIInChI=1S/C19H22ClN3O/c1-15(18-4-2-3-5-19(18)24)21-23-12-10-22(11-13-23)14-16-6-8-17(20)9-7-16/h2-9,24H,10-14H2,1H3/b21-15+
InChIKeyWWZZKIOCWRHJIB-RCCKNPSSSA-N
XLogP3.59
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 2-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol (CID 135492285) is 2-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 2-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 2-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol is C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1O.
What is the InChIKey of 2-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol?
The InChIKey is WWZZKIOCWRHJIB-RCCKNPSSSA-N. The full InChI is InChI=1S/C19H22ClN3O/c1-15(18-4-2-3-5-19(18)24)21-23-12-10-22(11-13-23)14-16-6-8-17(20)9-7-16/h2-9,24H,10-14H2,1H3/b21-15+.
What are the key properties of 2-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol?
2-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol has a molecular weight of 343.86 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 135492285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).