1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone

C23H30N2O3 — CID 18925

IUPAC1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H30N2O3/c1-19(26)20-10-11-22(23(18-20)27-2)28-17-7-6-12-24-13-15-25(16-14-24)21-8-4-3-5-9-21/h3-5,8-11,18H,6-7,12-17H2,1-2H3
InChIKeyINLZKCSBCSPVDZ-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.88
Rot. Bonds9

About 1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone

1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone (PubChem CID 18925) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone
PubChem CID18925
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H30N2O3/c1-19(26)20-10-11-22(23(18-20)27-2)28-17-7-6-12-24-13-15-25(16-14-24)21-8-4-3-5-9-21/h3-5,8-11,18H,6-7,12-17H2,1-2H3
InChIKeyINLZKCSBCSPVDZ-UHFFFAOYSA-N
XLogP3.88
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 991632
3,4-dimethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224538
1-[4-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 154211827
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid
CID 2977850
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile
CID 70427262
1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid
CID 2977131
1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15840012
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone?
The IUPAC name of 1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone (CID 18925) is 1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone?
The InChIKey is INLZKCSBCSPVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-19(26)20-10-11-22(23(18-20)27-2)28-17-7-6-12-24-13-15-25(16-14-24)21-8-4-3-5-9-21/h3-5,8-11,18H,6-7,12-17H2,1-2H3.
What are the key properties of 1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone?
1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone has a molecular weight of 382.50 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone is sourced from PubChem (CID 18925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).