3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one

C25H25ClN2O2 — CID 153035256

IUPAC3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one
SMILESCCCCc1ccc(C(=O)C(=C(N)c2ccc(Cl)cc2)C(O)c2cccnc2)cc1
InChIInChI=1S/C25H25ClN2O2/c1-2-3-5-17-7-9-19(10-8-17)24(29)22(25(30)20-6-4-15-28-16-20)23(27)18-11-13-21(26)14-12-18/h4,6-16,25,30H,2-3,5,27H2,1H3
InChIKeyBLTGAHYFRDJACJ-UHFFFAOYSA-N
MW420.94 g/mol
LogP5.36
Rot. Bonds8

About 3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one

3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one (PubChem CID 153035256) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one
PubChem CID153035256
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one
SMILESCCCCc1ccc(C(=O)C(=C(N)c2ccc(Cl)cc2)C(O)c2cccnc2)cc1
InChIInChI=1S/C25H25ClN2O2/c1-2-3-5-17-7-9-19(10-8-17)24(29)22(25(30)20-6-4-15-28-16-20)23(27)18-11-13-21(26)14-12-18/h4,6-16,25,30H,2-3,5,27H2,1H3
InChIKeyBLTGAHYFRDJACJ-UHFFFAOYSA-N
XLogP5.36
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one
CID 152809521
1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one
CID 123623861
4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one
CID 173481088
1-(4-butylphenyl)-N-(1-pyridin-3-ylethyl)ethanamine
CID 43203644
N-[(4-chlorophenyl)methyl]-N-pentyl-3-pyridin-3-ylpropanamide
CID 78807864
(4-propylphenyl)-pyridin-3-ylmethanol
CID 61087023
methyl (2S)-2-hydroxy-2-pyridin-3-ylacetate;hydrochloride
CID 146049161
(E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol
CID 143201409
(2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone
CID 99717814
1-hydroxy-1-pyridin-3-ylpropan-2-one
CID 12549519
1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 2726719
(E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one
CID 91329622

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one?
The IUPAC name of 3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one (CID 153035256) is 3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one.
What is the SMILES notation for 3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one?
The canonical SMILES for 3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one is CCCCc1ccc(C(=O)C(=C(N)c2ccc(Cl)cc2)C(O)c2cccnc2)cc1.
What is the InChIKey of 3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one?
The InChIKey is BLTGAHYFRDJACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c1-2-3-5-17-7-9-19(10-8-17)24(29)22(25(30)20-6-4-15-28-16-20)23(27)18-11-13-21(26)14-12-18/h4,6-16,25,30H,2-3,5,27H2,1H3.
What are the key properties of 3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one?
3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one has a molecular weight of 420.94 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one is sourced from PubChem (CID 153035256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).