1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone

C34H37NO3 — CID 70635987

IUPAC1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone
SMILESCc1c(C(=O)CNC(C)(C)CCc2ccccc2)ccc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C34H37NO3/c1-26-30(31(36)23-35-34(2,3)22-21-27-13-7-4-8-14-27)19-20-32(37-24-28-15-9-5-10-16-28)33(26)38-25-29-17-11-6-12-18-29/h4-20,35H,21-25H2,1-3H3
InChIKeyRXCUMYXYEUXPDA-UHFFFAOYSA-N
MW507.67 g/mol
LogP7.34
Rot. Bonds13

About 1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone

1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone (PubChem CID 70635987) has the molecular formula C34H37NO3 and a molecular weight of 507.67 g/mol. Its IUPAC name is 1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone
PubChem CID70635987
Molecular FormulaC34H37NO3
Molecular Weight507.67 g/mol
Exact Mass507.28
IUPAC Name1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone
SMILESCc1c(C(=O)CNC(C)(C)CCc2ccccc2)ccc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C34H37NO3/c1-26-30(31(36)23-35-34(2,3)22-21-27-13-7-4-8-14-27)19-20-32(37-24-28-15-9-5-10-16-28)33(26)38-25-29-17-11-6-12-18-29/h4-20,35H,21-25H2,1-3H3
InChIKeyRXCUMYXYEUXPDA-UHFFFAOYSA-N
XLogP7.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone
CID 87906872
4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
N-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]acetamide
CID 103822680
N-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide
CID 142494026
methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 19929834
1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione
CID 24750378
3-hydroxy-2-methyl-4,5-bis(phenylmethoxy)benzoic acid
CID 175815077
dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate
CID 139783989
N-tert-butyl-2-phenylmethoxybenzamide
CID 4946348
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone?
The IUPAC name of 1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone (CID 70635987) is 1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone.
What is the SMILES notation for 1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone?
The canonical SMILES for 1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone is Cc1c(C(=O)CNC(C)(C)CCc2ccccc2)ccc(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone?
The InChIKey is RXCUMYXYEUXPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO3/c1-26-30(31(36)23-35-34(2,3)22-21-27-13-7-4-8-14-27)19-20-32(37-24-28-15-9-5-10-16-28)33(26)38-25-29-17-11-6-12-18-29/h4-20,35H,21-25H2,1-3H3.
What are the key properties of 1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone?
1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone has a molecular weight of 507.67 g/mol, XLogP of 7.34, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone is sourced from PubChem (CID 70635987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).