(2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one

C22H28N2O3 — CID 7694660

IUPAC(2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one
SMILESCOc1cc(C)ccc1O[C@@H](C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H28N2O3/c1-17-9-10-20(21(15-17)26-3)27-18(2)22(25)24-13-11-23(12-14-24)16-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16H2,1-3H3/t18-/m0/s1
InChIKeyFKOGNQZWQSAZKW-SFHVURJKSA-N
MW368.48 g/mol
LogP3.12
Rot. Bonds6

About (2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one

(2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one (PubChem CID 7694660) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one
PubChem CID7694660
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one
SMILESCOc1cc(C)ccc1O[C@@H](C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H28N2O3/c1-17-9-10-20(21(15-17)26-3)27-18(2)22(25)24-13-11-23(12-14-24)16-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16H2,1-3H3/t18-/m0/s1
InChIKeyFKOGNQZWQSAZKW-SFHVURJKSA-N
XLogP3.12
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 17200498
(2R)-1-(4-benzylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92679201
N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide
CID 132673624
(2R)-1-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9181761
2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 90516685
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 51279436
1-(4-benzylpiperazin-1-yl)-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxypropan-1-one
CID 4784521
1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine
CID 46068930
3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 125151357
2-(2-methoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981257
(4-benzylpiperazin-1-yl)-(5-bromo-2-methoxyphenyl)methanone
CID 17174738
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 94055687

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one (CID 7694660) is (2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one is COc1cc(C)ccc1O[C@@H](C)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one?
The InChIKey is FKOGNQZWQSAZKW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-17-9-10-20(21(15-17)26-3)27-18(2)22(25)24-13-11-23(12-14-24)16-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one?
(2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one is sourced from PubChem (CID 7694660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).