[3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride

C25H34ClNO2S — CID 14751245

IUPAC[3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
SMILESC=CCN(Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O)C1CCCCC1.Cl
InChIInChI=1S/C25H33NO2S.ClH/c1-5-13-26(20-10-7-6-8-11-20)17-19-15-18(24(28)22-12-9-14-29-22)16-21(23(19)27)25(2,3)4;/h5,9,12,14-16,20,27H,1,6-8,10-11,13,17H2,2-4H3;1H
InChIKeyOKVVZBIZOMBLOV-UHFFFAOYSA-N
MW448.07 g/mol
LogP6.72
Rot. Bonds7

About [3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride

[3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride (PubChem CID 14751245) has the molecular formula C25H34ClNO2S and a molecular weight of 448.07 g/mol. Its IUPAC name is [3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
PubChem CID14751245
Molecular FormulaC25H34ClNO2S
Molecular Weight448.07 g/mol
Exact Mass447.20
IUPAC Name[3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
SMILESC=CCN(Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O)C1CCCCC1.Cl
InChIInChI=1S/C25H33NO2S.ClH/c1-5-13-26(20-10-7-6-8-11-20)17-19-15-18(24(28)22-12-9-14-29-22)16-21(23(19)27)25(2,3)4;/h5,9,12,14-16,20,27H,1,6-8,10-11,13,17H2,2-4H3;1H
InChIKeyOKVVZBIZOMBLOV-UHFFFAOYSA-N
XLogP6.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.07
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride with MolForge

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Related Compounds

[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
CID 14751263
benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone
CID 14751228
(3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride
CID 88609592
3,5-ditert-butyl-N,N-dicyclohexyl-4-hydroxybenzamide
CID 11835262
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol
CID 102048603
[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone
CID 14751310
2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium
CID 123752097
N-[2-[cyclohexyl(methyl)amino]ethyl]thiophene-2-carboxamide
CID 86848703
(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone
CID 10757665
3-tert-butyl-5-cyclohexyl-4-hydroxybenzoic acid
CID 21199340
2-[cyclobutyl(2-hydroxyethyl)amino]-1-thiophen-2-ylethanone
CID 102864515
2-[methyl(piperidin-4-yl)amino]-1-thiophen-2-ylethanone
CID 62030561

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride?
The IUPAC name of [3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride (CID 14751245) is [3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride.
What is the SMILES notation for [3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride?
The canonical SMILES for [3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride is C=CCN(Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O)C1CCCCC1.Cl.
What is the InChIKey of [3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride?
The InChIKey is OKVVZBIZOMBLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2S.ClH/c1-5-13-26(20-10-7-6-8-11-20)17-19-15-18(24(28)22-12-9-14-29-22)16-21(23(19)27)25(2,3)4;/h5,9,12,14-16,20,27H,1,6-8,10-11,13,17H2,2-4H3;1H.
What are the key properties of [3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride?
[3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride has a molecular weight of 448.07 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride is sourced from PubChem (CID 14751245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).