1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one

C23H31N3O3 — CID 109029490

IUPAC1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCNc2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C23H31N3O3/c1-18(2)29-20-10-8-19(9-11-20)24-13-12-23(27)26-16-14-25(15-17-26)21-6-4-5-7-22(21)28-3/h4-11,18,24H,12-17H2,1-3H3
InChIKeyBDHMTRTUKCRAFG-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.63
Rot. Bonds8

About 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one (PubChem CID 109029490) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one
PubChem CID109029490
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCNc2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C23H31N3O3/c1-18(2)29-20-10-8-19(9-11-20)24-13-12-23(27)26-16-14-25(15-17-26)21-6-4-5-7-22(21)28-3/h4-11,18,24H,12-17H2,1-3H3
InChIKeyBDHMTRTUKCRAFG-UHFFFAOYSA-N
XLogP3.63
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
CID 109029510
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029504
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one
CID 109029444
3-(2,6-dimethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029461
3-(3-acetylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029494
2-anilino-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119826557
3-(2-ethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029463
2-(4-acetylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 71116229
3-(2-methoxy-5-methylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 47877476
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one
CID 109033692
3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109018947
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methoxypropylamino)propan-1-one
CID 109015536

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one?
The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one (CID 109029490) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one?
The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one is COc1ccccc1N1CCN(C(=O)CCNc2ccc(OC(C)C)cc2)CC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one?
The InChIKey is BDHMTRTUKCRAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-18(2)29-20-10-8-19(9-11-20)24-13-12-23(27)26-16-14-25(15-17-26)21-6-4-5-7-22(21)28-3/h4-11,18,24H,12-17H2,1-3H3.
What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one?
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one has a molecular weight of 397.52 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one is sourced from PubChem (CID 109029490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).