N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride

C32H41ClN4O2S — CID 85104880

IUPACN'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride
SMILESCC(C)(C)c1cc(C=CC(=O)N2CCN(c3ccc(/N=C(\N)c4cccs4)cc3)CC2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C32H40N4O2S.ClH/c1-31(2,3)25-20-22(21-26(29(25)38)32(4,5)6)9-14-28(37)36-17-15-35(16-18-36)24-12-10-23(11-13-24)34-30(33)27-8-7-19-39-27;/h7-14,19-21,38H,15-18H2,1-6H3,(H2,33,34);1H
InChIKeyJIVMQOQOIUYVEP-UHFFFAOYSA-N
MW581.23 g/mol
LogP6.87
Rot. Bonds5

About N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride

N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride (PubChem CID 85104880) has the molecular formula C32H41ClN4O2S and a molecular weight of 581.23 g/mol. Its IUPAC name is N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride
PubChem CID85104880
Molecular FormulaC32H41ClN4O2S
Molecular Weight581.23 g/mol
Exact Mass580.26
IUPAC NameN'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride
SMILESCC(C)(C)c1cc(C=CC(=O)N2CCN(c3ccc(/N=C(\N)c4cccs4)cc3)CC2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C32H40N4O2S.ClH/c1-31(2,3)25-20-22(21-26(29(25)38)32(4,5)6)9-14-28(37)36-17-15-35(16-18-36)24-12-10-23(11-13-24)34-30(33)27-8-7-19-39-27;/h7-14,19-21,38H,15-18H2,1-6H3,(H2,33,34);1H
InChIKeyJIVMQOQOIUYVEP-UHFFFAOYSA-N
XLogP6.87
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.23
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 10053994
N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 85104881
N'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 22024902
acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 70185764
1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one
CID 57113066
N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 22646350
N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide
CID 136653060
N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 18765768
3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 1320699
2,6-ditert-butyl-4-[(E)-2-thiophen-2-ylethenyl]phenol
CID 14416570
(E)-3-(4-tert-butylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 1294041
N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide;hydrochloride
CID 173045059

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride?
The IUPAC name of N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride (CID 85104880) is N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride.
What is the SMILES notation for N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride?
The canonical SMILES for N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride is CC(C)(C)c1cc(C=CC(=O)N2CCN(c3ccc(/N=C(\N)c4cccs4)cc3)CC2)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride?
The InChIKey is JIVMQOQOIUYVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2S.ClH/c1-31(2,3)25-20-22(21-26(29(25)38)32(4,5)6)9-14-28(37)36-17-15-35(16-18-36)24-12-10-23(11-13-24)34-30(33)27-8-7-19-39-27;/h7-14,19-21,38H,15-18H2,1-6H3,(H2,33,34);1H.
What are the key properties of N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride?
N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride has a molecular weight of 581.23 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride is sourced from PubChem (CID 85104880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).