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

C19H31N3O2 — CID 109029444

IUPAC1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCNCCC(C)C)CC1
InChIInChI=1S/C19H31N3O2/c1-16(2)8-10-20-11-9-19(23)22-14-12-21(13-15-22)17-6-4-5-7-18(17)24-3/h4-7,16,20H,8-15H2,1-3H3
InChIKeyMDXOGCKNSORQRH-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.37
Rot. Bonds8

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

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one (PubChem CID 109029444) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one
PubChem CID109029444
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCNCCC(C)C)CC1
InChIInChI=1S/C19H31N3O2/c1-16(2)8-10-20-11-9-19(23)22-14-12-21(13-15-22)17-6-4-5-7-18(17)24-3/h4-7,16,20H,8-15H2,1-3H3
InChIKeyMDXOGCKNSORQRH-UHFFFAOYSA-N
XLogP2.37
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methoxypropylamino)propan-1-one
CID 109015536
3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109018947
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylamino)propan-1-one
CID 109016734
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one
CID 109029490
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)acetamide
CID 113115973
3-(2,6-dimethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029461
4-(2-methoxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111133651
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
3-(2-ethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029463
2-(butan-2-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 108993359
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)methanesulfonamide
CID 113153244
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one?
The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one (CID 109029444) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one?
The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one is COc1ccccc1N1CCN(C(=O)CCNCCC(C)C)CC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one?
The InChIKey is MDXOGCKNSORQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-16(2)8-10-20-11-9-19(23)22-14-12-21(13-15-22)17-6-4-5-7-18(17)24-3/h4-7,16,20H,8-15H2,1-3H3.
What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one?
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one has a molecular weight of 333.48 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one is sourced from PubChem (CID 109029444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).