3-amino-4-(4-methylpiperazin-1-yl)benzamide

C12H18N4O — CID 653930

IUPAC3-amino-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(N)=O)cc2N)CC1
InChIInChI=1S/C12H18N4O/c1-15-4-6-16(7-5-15)11-3-2-9(12(14)17)8-10(11)13/h2-3,8H,4-7,13H2,1H3,(H2,14,17)
InChIKeyPNBRWUAYRRTAPB-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.12
Rot. Bonds2

About 3-amino-4-(4-methylpiperazin-1-yl)benzamide

3-amino-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 653930) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-amino-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name3-amino-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID653930
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name3-amino-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(N)=O)cc2N)CC1
InChIInChI=1S/C12H18N4O/c1-15-4-6-16(7-5-15)11-3-2-9(12(14)17)8-10(11)13/h2-3,8H,4-7,13H2,1H3,(H2,14,17)
InChIKeyPNBRWUAYRRTAPB-UHFFFAOYSA-N
XLogP0.12
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 3-amino-4-(4-methylpiperazin-1-yl)benzamide (CID 653930) is 3-amino-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 3-amino-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 3-amino-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(N)=O)cc2N)CC1.
What is the InChIKey of 3-amino-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is PNBRWUAYRRTAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-15-4-6-16(7-5-15)11-3-2-9(12(14)17)8-10(11)13/h2-3,8H,4-7,13H2,1H3,(H2,14,17).
What are the key properties of 3-amino-4-(4-methylpiperazin-1-yl)benzamide?
3-amino-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 234.30 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 653930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).