2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-5-(diethylamino)phenol

C22H29ClN4O — CID 135470757

IUPAC2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c(O)c1
InChIInChI=1S/C22H29ClN4O/c1-3-26(4-2)21-10-7-19(22(28)15-21)16-24-27-13-11-25(12-14-27)17-18-5-8-20(23)9-6-18/h5-10,15-16,28H,3-4,11-14,17H2,1-2H3/b24-16+
InChIKeyPLMQYDWZLJNLDN-LFVJCYFKSA-N
MW400.95 g/mol
LogP4.04
Rot. Bonds7

About 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-5-(diethylamino)phenol

2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-5-(diethylamino)phenol (PubChem CID 135470757) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-5-(diethylamino)phenol.

Molecular Properties

Compound Name2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-5-(diethylamino)phenol
PubChem CID135470757
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c(O)c1
InChIInChI=1S/C22H29ClN4O/c1-3-26(4-2)21-10-7-19(22(28)15-21)16-24-27-13-11-25(12-14-27)17-18-5-8-20(23)9-6-18/h5-10,15-16,28H,3-4,11-14,17H2,1-2H3/b24-16+
InChIKeyPLMQYDWZLJNLDN-LFVJCYFKSA-N
XLogP4.04
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(Diethylamino)-2-({[4-(4-methylbenzyl)-1-piperazinyl]imino}methyl)phenol
CID 135501758
5-(Diethylamino)-2-[(phenylimino)methyl]phenol
CID 641174
5-(Diethylamino)-2-({[4-(2,4-dimethylbenzyl)-1-piperazinyl]imino}methyl)phenol
CID 135498017
5-(diethylamino)-2-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]phenol
CID 135614214
5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenol
CID 135401273
5-(Diethylamino)-2-{[(4-methylphenyl)imino]methyl}phenol
CID 832535
4-(Diethylamino)-2-hydroxybenzaldehyde phenylhydrazone
CID 135458723
2-(((4-Benzyl-1-piperazinyl)imino)methyl)-5-(diethylamino)phenol
CID 135498047
5-(diethylamino)-2-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]phenol;hydrochloride
CID 135521589
2-{[(E)-4-(2-Chloro-benzyl)-piperazin-1-ylimino]-methyl}-5-diethylamino-phenol
CID 135689013
(E)-5-(diethylamino)-2-((phenethylimino)methyl)phenol
CID 2270828
2-{(E)-[(4-phenyl-1-piperazinyl)imino]methyl}phenol
CID 135804389

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-5-(diethylamino)phenol?
The IUPAC name of 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-5-(diethylamino)phenol (CID 135470757) is 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-5-(diethylamino)phenol.
What is the SMILES notation for 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-5-(diethylamino)phenol?
The canonical SMILES for 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-5-(diethylamino)phenol is CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c(O)c1.
What is the InChIKey of 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-5-(diethylamino)phenol?
The InChIKey is PLMQYDWZLJNLDN-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H29ClN4O/c1-3-26(4-2)21-10-7-19(22(28)15-21)16-24-27-13-11-25(12-14-27)17-18-5-8-20(23)9-6-18/h5-10,15-16,28H,3-4,11-14,17H2,1-2H3/b24-16+.
What are the key properties of 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-5-(diethylamino)phenol?
2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-5-(diethylamino)phenol has a molecular weight of 400.95 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-5-(diethylamino)phenol is sourced from PubChem (CID 135470757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).