3-amino-3,4-diphenyl-1-(3,4,5-trimethoxyphenyl)butan-1-one

C25H27NO4 — CID 67619399

IUPAC3-amino-3,4-diphenyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(C(=O)CC(N)(Cc2ccccc2)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H27NO4/c1-28-22-14-19(15-23(29-2)24(22)30-3)21(27)17-25(26,20-12-8-5-9-13-20)16-18-10-6-4-7-11-18/h4-15H,16-17,26H2,1-3H3
InChIKeyATKJNFSMUNLTRJ-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.38
Rot. Bonds9

About 3-amino-3,4-diphenyl-1-(3,4,5-trimethoxyphenyl)butan-1-one

3-amino-3,4-diphenyl-1-(3,4,5-trimethoxyphenyl)butan-1-one (PubChem CID 67619399) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 3-amino-3,4-diphenyl-1-(3,4,5-trimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-3,4-diphenyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
PubChem CID67619399
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name3-amino-3,4-diphenyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(C(=O)CC(N)(Cc2ccccc2)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H27NO4/c1-28-22-14-19(15-23(29-2)24(22)30-3)21(27)17-25(26,20-12-8-5-9-13-20)16-18-10-6-4-7-11-18/h4-15H,16-17,26H2,1-3H3
InChIKeyATKJNFSMUNLTRJ-UHFFFAOYSA-N
XLogP4.38
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3,4-diphenyl-1-(3,4,5-trimethoxyphenyl)butan-1-one?
The IUPAC name of 3-amino-3,4-diphenyl-1-(3,4,5-trimethoxyphenyl)butan-1-one (CID 67619399) is 3-amino-3,4-diphenyl-1-(3,4,5-trimethoxyphenyl)butan-1-one.
What is the SMILES notation for 3-amino-3,4-diphenyl-1-(3,4,5-trimethoxyphenyl)butan-1-one?
The canonical SMILES for 3-amino-3,4-diphenyl-1-(3,4,5-trimethoxyphenyl)butan-1-one is COc1cc(C(=O)CC(N)(Cc2ccccc2)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 3-amino-3,4-diphenyl-1-(3,4,5-trimethoxyphenyl)butan-1-one?
The InChIKey is ATKJNFSMUNLTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-28-22-14-19(15-23(29-2)24(22)30-3)21(27)17-25(26,20-12-8-5-9-13-20)16-18-10-6-4-7-11-18/h4-15H,16-17,26H2,1-3H3.
What are the key properties of 3-amino-3,4-diphenyl-1-(3,4,5-trimethoxyphenyl)butan-1-one?
3-amino-3,4-diphenyl-1-(3,4,5-trimethoxyphenyl)butan-1-one has a molecular weight of 405.49 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3,4-diphenyl-1-(3,4,5-trimethoxyphenyl)butan-1-one is sourced from PubChem (CID 67619399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).