3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

C22H29N3O4 — CID 109033715

IUPAC3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCNc3cc(OC)ccc3OC)CC2)cc1
InChIInChI=1S/C22H29N3O4/c1-27-18-6-4-17(5-7-18)24-12-14-25(15-13-24)22(26)10-11-23-20-16-19(28-2)8-9-21(20)29-3/h4-9,16,23H,10-15H2,1-3H3
InChIKeyWWIKTLGYNVHJNH-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.86
Rot. Bonds8

About 3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 109033715) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID109033715
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCNc3cc(OC)ccc3OC)CC2)cc1
InChIInChI=1S/C22H29N3O4/c1-27-18-6-4-17(5-7-18)24-12-14-25(15-13-24)22(26)10-11-23-20-16-19(28-2)8-9-21(20)29-3/h4-9,16,23H,10-15H2,1-3H3
InChIKeyWWIKTLGYNVHJNH-UHFFFAOYSA-N
XLogP2.86
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027259
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one
CID 109033692
2-(2,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 18104397
N-(2,5-dimethoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 109033777
2-(2,5-dimethoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28575998
3-(2-methoxy-5-methylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 47877476
3-(2,6-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 100789580
1-(azetidin-1-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 75418068
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
3-(2,5-dimethoxyanilino)-N-[(4-methoxyphenyl)methyl]propanamide
CID 109022353
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-phenylethylamino)propan-1-one
CID 109024278
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 109033715) is 3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccc(N2CCN(C(=O)CCNc3cc(OC)ccc3OC)CC2)cc1.
What is the InChIKey of 3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is WWIKTLGYNVHJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-27-18-6-4-17(5-7-18)24-12-14-25(15-13-24)22(26)10-11-23-20-16-19(28-2)8-9-21(20)29-3/h4-9,16,23H,10-15H2,1-3H3.
What are the key properties of 3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 399.49 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109033715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).