2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone

C27H31NO4 — CID 66885405

IUPAC2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CN(Cc2cccc(OCCCO)c2)C(C)c2ccccc2)cc1
InChIInChI=1S/C27H31NO4/c1-21(23-9-4-3-5-10-23)28(20-27(30)24-12-14-25(31-2)15-13-24)19-22-8-6-11-26(18-22)32-17-7-16-29/h3-6,8-15,18,21,29H,7,16-17,19-20H2,1-2H3
InChIKeyCVMAMYHWOGCEST-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.90
Rot. Bonds12

About 2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone

2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone (PubChem CID 66885405) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone
PubChem CID66885405
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CN(Cc2cccc(OCCCO)c2)C(C)c2ccccc2)cc1
InChIInChI=1S/C27H31NO4/c1-21(23-9-4-3-5-10-23)28(20-27(30)24-12-14-25(31-2)15-13-24)19-22-8-6-11-26(18-22)32-17-7-16-29/h3-6,8-15,18,21,29H,7,16-17,19-20H2,1-2H3
InChIKeyCVMAMYHWOGCEST-UHFFFAOYSA-N
XLogP4.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(1-phenylethyl)amino]acetic acid
CID 20723564
3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687005
methyl 2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetate
CID 10165098
3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]benzamide
CID 10278330
methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate
CID 44550617
7-(4-methoxyphenyl)-N-methyl-7-oxo-N-[(1S)-1-phenylethyl]heptanamide
CID 99792882
2-[(3-ethoxyphenyl)methyl-methylamino]-1-phenylethanone
CID 71497144
4-(3-methoxyphenoxy)-1-phenylbutan-1-one
CID 43218335
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-phenoxypropanamide
CID 75869937
3-(3-ethylphenoxy)-1-phenylpropan-1-one
CID 116692020
2-[[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93157177
4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1-phenylethyl)benzamide
CID 42657158

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone (CID 66885405) is 2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CN(Cc2cccc(OCCCO)c2)C(C)c2ccccc2)cc1.
What is the InChIKey of 2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone?
The InChIKey is CVMAMYHWOGCEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-21(23-9-4-3-5-10-23)28(20-27(30)24-12-14-25(31-2)15-13-24)19-22-8-6-11-26(18-22)32-17-7-16-29/h3-6,8-15,18,21,29H,7,16-17,19-20H2,1-2H3.
What are the key properties of 2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone?
2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone has a molecular weight of 433.55 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 66885405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).