1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one

C33H34N2O2 — CID 161333192

IUPAC1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESCC(NC1CC1)c1cccc(-c2ccccc2COc2ccc(CC(=O)CCc3cccnc3)cc2)c1
InChIInChI=1S/C33H34N2O2/c1-24(35-30-14-15-30)27-8-4-9-28(21-27)33-10-3-2-7-29(33)23-37-32-17-12-25(13-18-32)20-31(36)16-11-26-6-5-19-34-22-26/h2-10,12-13,17-19,21-22,24,30,35H,11,14-16,20,23H2,1H3
InChIKeyVLROFXVEZUUARH-UHFFFAOYSA-N
MW490.65 g/mol
LogP6.89
Rot. Bonds12

About 1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one

1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 161333192) has the molecular formula C33H34N2O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID161333192
Molecular FormulaC33H34N2O2
Molecular Weight490.65 g/mol
Exact Mass490.26
IUPAC Name1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESCC(NC1CC1)c1cccc(-c2ccccc2COc2ccc(CC(=O)CCc3cccnc3)cc2)c1
InChIInChI=1S/C33H34N2O2/c1-24(35-30-14-15-30)27-8-4-9-28(21-27)33-10-3-2-7-29(33)23-37-32-17-12-25(13-18-32)20-31(36)16-11-26-6-5-19-34-22-26/h2-10,12-13,17-19,21-22,24,30,35H,11,14-16,20,23H2,1H3
InChIKeyVLROFXVEZUUARH-UHFFFAOYSA-N
XLogP6.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one with MolForge

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Related Compounds

1-[4-[[2-[3-[(cyclopropylamino)methyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one
CID 161398911
3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid
CID 149033960
4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one
CID 161445651
1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one
CID 158916420
1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 160725556
1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 158616278
1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one
CID 153219617
1-[4-[2-[2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one
CID 158415746
1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147366026
1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147923950
1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 157283827
3-(4-methoxyphenyl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]propanamide
CID 58739189

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one (CID 161333192) is 1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one is CC(NC1CC1)c1cccc(-c2ccccc2COc2ccc(CC(=O)CCc3cccnc3)cc2)c1.
What is the InChIKey of 1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is VLROFXVEZUUARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O2/c1-24(35-30-14-15-30)27-8-4-9-28(21-27)33-10-3-2-7-29(33)23-37-32-17-12-25(13-18-32)20-31(36)16-11-26-6-5-19-34-22-26/h2-10,12-13,17-19,21-22,24,30,35H,11,14-16,20,23H2,1H3.
What are the key properties of 1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 490.65 g/mol, XLogP of 6.89, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 161333192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).