1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone

C12H18N4O — CID 14911026

IUPAC1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(N)c(N)c2)CC1
InChIInChI=1S/C12H18N4O/c1-9(17)15-4-6-16(7-5-15)10-2-3-11(13)12(14)8-10/h2-3,8H,4-7,13-14H2,1H3
InChIKeyUNLZCWGEFMFCMB-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.52
Rot. Bonds1

About 1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone

1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone (PubChem CID 14911026) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
PubChem CID14911026
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(N)c(N)c2)CC1
InChIInChI=1S/C12H18N4O/c1-9(17)15-4-6-16(7-5-15)10-2-3-11(13)12(14)8-10/h2-3,8H,4-7,13-14H2,1H3
InChIKeyUNLZCWGEFMFCMB-UHFFFAOYSA-N
XLogP0.52
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid
CID 90426627
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
4-(azocan-1-yl)benzene-1,2-diamine
CID 106750210
1-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 142506397
1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 68593370
4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
CID 54888081
4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid
CID 123559736
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone
CID 80766964
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526
1-[4-[3-fluoro-4-(1-methylcyclopropyl)phenyl]piperazin-1-yl]ethanone
CID 155587428
1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 82533970

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone (CID 14911026) is 1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(N)c(N)c2)CC1.
What is the InChIKey of 1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone?
The InChIKey is UNLZCWGEFMFCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-9(17)15-4-6-16(7-5-15)10-2-3-11(13)12(14)8-10/h2-3,8H,4-7,13-14H2,1H3.
What are the key properties of 1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone?
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone has a molecular weight of 234.30 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 14911026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).