1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone

C14H20N4O3 — CID 61110043

IUPAC1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C(=O)c2ccc(N)cc2N)CC1
InChIInChI=1S/C14H20N4O3/c1-21-9-13(19)17-4-6-18(7-5-17)14(20)11-3-2-10(15)8-12(11)16/h2-3,8H,4-7,9,15-16H2,1H3
InChIKeyUKJBHWQOAMSFRX-UHFFFAOYSA-N
MW292.34 g/mol
LogP-0.22
Rot. Bonds3

About 1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone

1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone (PubChem CID 61110043) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone
PubChem CID61110043
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C(=O)c2ccc(N)cc2N)CC1
InChIInChI=1S/C14H20N4O3/c1-21-9-13(19)17-4-6-18(7-5-17)14(20)11-3-2-10(15)8-12(11)16/h2-3,8H,4-7,9,15-16H2,1H3
InChIKeyUKJBHWQOAMSFRX-UHFFFAOYSA-N
XLogP-0.22
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-diaminophenyl)-pyrrolidin-1-ylmethanone
CID 61091444
4-(2,4-diaminobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 61108425
1-[4-(2,4-dibromobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 103882529
(2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62935991
1-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 82533865
(2,4-diaminophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62887479
ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate
CID 61116886
(2,4-diaminophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504947
1-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 60776285
1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
CID 61109396
1-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 78891868
1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 106853497

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone (CID 61110043) is 1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(C(=O)c2ccc(N)cc2N)CC1.
What is the InChIKey of 1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone?
The InChIKey is UKJBHWQOAMSFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-21-9-13(19)17-4-6-18(7-5-17)14(20)11-3-2-10(15)8-12(11)16/h2-3,8H,4-7,9,15-16H2,1H3.
What are the key properties of 1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone?
1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone has a molecular weight of 292.34 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 61110043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).