(E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one

C23H29NO2 — CID 155805940

IUPAC(E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(N(CCO)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H29NO2/c1-18(26)5-6-19-9-13-22(14-10-19)24(15-16-25)17-20-7-11-21(12-8-20)23(2,3)4/h5-14,25H,15-17H2,1-4H3/b6-5+
InChIKeyZCNNYMWNUPPVEO-AATRIKPKSA-N
MW351.49 g/mol
LogP4.59
Rot. Bonds7

About (E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one

(E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one (PubChem CID 155805940) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one
PubChem CID155805940
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(N(CCO)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H29NO2/c1-18(26)5-6-19-9-13-22(14-10-19)24(15-16-25)17-20-7-11-21(12-8-20)23(2,3)4/h5-14,25H,15-17H2,1-4H3/b6-5+
InChIKeyZCNNYMWNUPPVEO-AATRIKPKSA-N
XLogP4.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide
CID 5015585
tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate
CID 88863013
(E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one
CID 130348603
(E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one
CID 155807605
(E)-3-(4-tert-butylphenyl)prop-2-enamide
CID 47130646
4-(4-tert-butylphenyl)-1-chlorobut-3-en-2-one
CID 77040337
(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 35596876
2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid
CID 19868057
(E)-N,N-dibutyl-3-(4-tert-butylphenyl)prop-2-enamide
CID 6163313
3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid
CID 159639456
3-[4-(dimethylamino)phenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 61234524
2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid
CID 19868014

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one (CID 155805940) is (E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one is CC(=O)/C=C/c1ccc(N(CCO)Cc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one?
The InChIKey is ZCNNYMWNUPPVEO-AATRIKPKSA-N. The full InChI is InChI=1S/C23H29NO2/c1-18(26)5-6-19-9-13-22(14-10-19)24(15-16-25)17-20-7-11-21(12-8-20)23(2,3)4/h5-14,25H,15-17H2,1-4H3/b6-5+.
What are the key properties of (E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one?
(E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one has a molecular weight of 351.49 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 155805940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).