[3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone

C23H29ClN2O2 — CID 14751330

IUPAC[3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone
SMILESCN1CCN(Cc2cc(C(=O)c3ccc(Cl)cc3)cc(C(C)(C)C)c2O)CC1
InChIInChI=1S/C23H29ClN2O2/c1-23(2,3)20-14-17(21(27)16-5-7-19(24)8-6-16)13-18(22(20)28)15-26-11-9-25(4)10-12-26/h5-8,13-14,28H,9-12,15H2,1-4H3
InChIKeyXXAREIXEQONNRL-UHFFFAOYSA-N
MW400.95 g/mol
LogP4.32
Rot. Bonds4

About [3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone

[3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone (PubChem CID 14751330) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is [3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone
PubChem CID14751330
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name[3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone
SMILESCN1CCN(Cc2cc(C(=O)c3ccc(Cl)cc3)cc(C(C)(C)C)c2O)CC1
InChIInChI=1S/C23H29ClN2O2/c1-23(2,3)20-14-17(21(27)16-5-7-19(24)8-6-16)13-18(22(20)28)15-26-11-9-25(4)10-12-26/h5-8,13-14,28H,9-12,15H2,1-4H3
InChIKeyXXAREIXEQONNRL-UHFFFAOYSA-N
XLogP4.32
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol
CID 2845524
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenol
CID 751703
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036
(4-fluorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724574
(5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046272
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 2143746
5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
CID 118140549
3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 59835509

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone?
The IUPAC name of [3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone (CID 14751330) is [3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone?
The canonical SMILES for [3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone is CN1CCN(Cc2cc(C(=O)c3ccc(Cl)cc3)cc(C(C)(C)C)c2O)CC1.
What is the InChIKey of [3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone?
The InChIKey is XXAREIXEQONNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-23(2,3)20-14-17(21(27)16-5-7-19(24)8-6-16)13-18(22(20)28)15-26-11-9-25(4)10-12-26/h5-8,13-14,28H,9-12,15H2,1-4H3.
What are the key properties of [3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone?
[3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone has a molecular weight of 400.95 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 14751330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).