1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone

C21H25N3O3 — CID 120626340

IUPAC1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)c3cc(N)ccc3C)CC2)c1
InChIInChI=1S/C21H25N3O3/c1-15-6-7-17(22)14-19(15)21(26)24-10-8-23(9-11-24)20(25)13-16-4-3-5-18(12-16)27-2/h3-7,12,14H,8-11,13,22H2,1-2H3
InChIKeyVRLDIAFZUUZUCV-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.11
Rot. Bonds4

About 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone

1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 120626340) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID120626340
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)c3cc(N)ccc3C)CC2)c1
InChIInChI=1S/C21H25N3O3/c1-15-6-7-17(22)14-19(15)21(26)24-10-8-23(9-11-24)20(25)13-16-4-3-5-18(12-16)27-2/h3-7,12,14H,8-11,13,22H2,1-2H3
InChIKeyVRLDIAFZUUZUCV-UHFFFAOYSA-N
XLogP2.11
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-methylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 120639741
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 55851491
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]ethanone
CID 48868393
ethyl 2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetate
CID 134032771
1-[4-(3,5-dimethylfuran-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 136512691
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110809795
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38910909
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
2-(3-methoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9153668
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38388248
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 120626340) is 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCN(C(=O)c3cc(N)ccc3C)CC2)c1.
What is the InChIKey of 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is VRLDIAFZUUZUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-6-7-17(22)14-19(15)21(26)24-10-8-23(9-11-24)20(25)13-16-4-3-5-18(12-16)27-2/h3-7,12,14H,8-11,13,22H2,1-2H3.
What are the key properties of 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 367.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 120626340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).