formaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one

C24H33NO4 — CID 142470201

IUPACformaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one
SMILESC=O.COc1ccc(C)cc1.COc1cccc(CCC2CCCCNC2=O)c1
InChIInChI=1S/C15H21NO2.C8H10O.CH2O/c1-18-14-7-4-5-12(11-14)8-9-13-6-2-3-10-16-15(13)17;1-7-3-5-8(9-2)6-4-7;1-2/h4-5,7,11,13H,2-3,6,8-10H2,1H3,(H,16,17);3-6H,1-2H3;1H2
InChIKeyOXADMGKNCIHXNL-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.36
Rot. Bonds5

About formaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one

formaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one (PubChem CID 142470201) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is formaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one.

Molecular Properties

Compound Nameformaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one
PubChem CID142470201
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Nameformaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one
SMILESC=O.COc1ccc(C)cc1.COc1cccc(CCC2CCCCNC2=O)c1
InChIInChI=1S/C15H21NO2.C8H10O.CH2O/c1-18-14-7-4-5-12(11-14)8-9-13-6-2-3-10-16-15(13)17;1-7-3-5-8(9-2)6-4-7;1-2/h4-5,7,11,13H,2-3,6,8-10H2,1H3,(H,16,17);3-6H,1-2H3;1H2
InChIKeyOXADMGKNCIHXNL-UHFFFAOYSA-N
XLogP4.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-methoxyphenyl)ethyl]azepane
CID 113443145
3-(2-phenylethyl)piperidin-2-one
CID 10798202
3-[(3-methylphenyl)methyl]azepan-2-one
CID 104679648
(2R,5S)-2,5-bis[2-(3-methoxyphenyl)ethyl]pyrrolidine
CID 71624271
1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 145337501
(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 57106440
5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one
CID 123788448
(1S,11R)-2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199304
2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611580
4-methoxy-2-[2-(3-methoxyphenyl)ethyl]-1-methylbenzene
CID 13300063
3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-one
CID 104679407
N-[2-(3-methoxyphenyl)ethyl]-1-pyrrolidin-2-ylmethanesulfonamide
CID 107855920

Frequently Asked Questions

What is the IUPAC name of formaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one?
The IUPAC name of formaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one (CID 142470201) is formaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one.
What is the SMILES notation for formaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one?
The canonical SMILES for formaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one is C=O.COc1ccc(C)cc1.COc1cccc(CCC2CCCCNC2=O)c1.
What is the InChIKey of formaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one?
The InChIKey is OXADMGKNCIHXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C8H10O.CH2O/c1-18-14-7-4-5-12(11-14)8-9-13-6-2-3-10-16-15(13)17;1-7-3-5-8(9-2)6-4-7;1-2/h4-5,7,11,13H,2-3,6,8-10H2,1H3,(H,16,17);3-6H,1-2H3;1H2.
What are the key properties of formaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one?
formaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one has a molecular weight of 399.53 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one is sourced from PubChem (CID 142470201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).