3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one

C26H29NO2 — CID 110177605

IUPAC3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCNCCOC(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C26H29NO2/c1-20-13-14-24(19-21(20)2)25(28)15-16-27-17-18-29-26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,26-27H,15-18H2,1-2H3
InChIKeyNCQWICOMYYFYET-UHFFFAOYSA-N
MW387.52 g/mol
LogP5.27
Rot. Bonds10

About 3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one

3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one (PubChem CID 110177605) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one
PubChem CID110177605
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCNCCOC(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C26H29NO2/c1-20-13-14-24(19-21(20)2)25(28)15-16-27-17-18-29-26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,26-27H,15-18H2,1-2H3
InChIKeyNCQWICOMYYFYET-UHFFFAOYSA-N
XLogP5.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-methylphenyl)-3-[(2-methoxy-2-phenylethyl)amino]propan-1-one
CID 110176847
4-(3,4-dimethylphenyl)-N-[(4-methoxyphenyl)-phenylmethyl]-4-oxobutanamide
CID 55527015
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128245
(2R)-1-(2-benzhydryloxyethylamino)propan-2-ol
CID 97355382
[(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938499
1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one
CID 105093547
1-(3,4-dimethylphenyl)-3-(2-fluoroanilino)propan-1-one
CID 94281167
4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide
CID 108796702
N-benzhydryl-3,4-dimethylbenzamide
CID 1219840
benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate
CID 26263009
2-[(S)-(3,4-dimethylphenyl)-phenylmethoxy]ethyl-dimethylazanium
CID 7745828
2-[(S)-(3,4-dimethylphenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 1224093

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one?
The IUPAC name of 3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one (CID 110177605) is 3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one.
What is the SMILES notation for 3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one?
The canonical SMILES for 3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one is Cc1ccc(C(=O)CCNCCOC(c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of 3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one?
The InChIKey is NCQWICOMYYFYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2/c1-20-13-14-24(19-21(20)2)25(28)15-16-27-17-18-29-26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,26-27H,15-18H2,1-2H3.
What are the key properties of 3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one?
3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one has a molecular weight of 387.52 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one is sourced from PubChem (CID 110177605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).