1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one

C33H36N2O — CID 158916420

IUPAC1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESCC(C)CCN(Cc1ccccc1-c1ccccc1)c1ccc(CC(=O)CCc2cccnc2)cc1
InChIInChI=1S/C33H36N2O/c1-26(2)20-22-35(25-30-12-6-7-13-33(30)29-10-4-3-5-11-29)31-17-14-27(15-18-31)23-32(36)19-16-28-9-8-21-34-24-28/h3-15,17-18,21,24,26H,16,19-20,22-23,25H2,1-2H3
InChIKeyJHHALYHXYOHCBD-UHFFFAOYSA-N
MW476.66 g/mol
LogP7.55
Rot. Bonds12

About 1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one

1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 158916420) has the molecular formula C33H36N2O and a molecular weight of 476.66 g/mol. Its IUPAC name is 1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID158916420
Molecular FormulaC33H36N2O
Molecular Weight476.66 g/mol
Exact Mass476.28
IUPAC Name1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESCC(C)CCN(Cc1ccccc1-c1ccccc1)c1ccc(CC(=O)CCc2cccnc2)cc1
InChIInChI=1S/C33H36N2O/c1-26(2)20-22-35(25-30-12-6-7-13-33(30)29-10-4-3-5-11-29)31-17-14-27(15-18-31)23-32(36)19-16-28-9-8-21-34-24-28/h3-15,17-18,21,24,26H,16,19-20,22-23,25H2,1-2H3
InChIKeyJHHALYHXYOHCBD-UHFFFAOYSA-N
XLogP7.55
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-phenylbenzenesulfonamide
CID 153188468
1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 160725556
1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147366026
N-methyl-4-(2-oxo-4-pyridin-3-ylbutyl)-N-(2-phenylphenyl)benzamide
CID 159838586
1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one
CID 161333192
1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 158616278
3-[2-(3-methylbutyl)phenyl]pyridine
CID 159924713
3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid
CID 149033960
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 159913920
1-[4-[2-(2-phenylphenoxy)ethyl]phenyl]-5-pyridin-3-ylpentan-3-one
CID 161218942
6-methyl-1-pyridin-3-ylheptane-3,5-dione
CID 159181392

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one (CID 158916420) is 1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one is CC(C)CCN(Cc1ccccc1-c1ccccc1)c1ccc(CC(=O)CCc2cccnc2)cc1.
What is the InChIKey of 1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is JHHALYHXYOHCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O/c1-26(2)20-22-35(25-30-12-6-7-13-33(30)29-10-4-3-5-11-29)31-17-14-27(15-18-31)23-32(36)19-16-28-9-8-21-34-24-28/h3-15,17-18,21,24,26H,16,19-20,22-23,25H2,1-2H3.
What are the key properties of 1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 476.66 g/mol, XLogP of 7.55, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 158916420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).