3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide

C18H21N3O3 — CID 113199321

IUPAC3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(O)c(O)c3)cc2)CC1
InChIInChI=1S/C18H21N3O3/c1-20-8-10-21(11-9-20)15-5-3-14(4-6-15)19-18(24)13-2-7-16(22)17(23)12-13/h2-7,12,22-23H,8-11H2,1H3,(H,19,24)
InChIKeyMVSMXANEXXVVGY-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.10
Rot. Bonds3

About 3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide

3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 113199321) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
PubChem CID113199321
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(O)c(O)c3)cc2)CC1
InChIInChI=1S/C18H21N3O3/c1-20-8-10-21(11-9-20)15-5-3-14(4-6-15)19-18(24)13-2-7-16(22)17(23)12-13/h2-7,12,22-23H,8-11H2,1H3,(H,19,24)
InChIKeyMVSMXANEXXVVGY-UHFFFAOYSA-N
XLogP2.10
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxopyridine-3-carboxamide
CID 110693106
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756617
4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043983
3-(2,2-dimethylpropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 35371656
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
CID 11394069
3-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 834145
4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 30857697
4-(4-methylpiperazin-1-yl)benzene-1,2-diol
CID 84676102

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide (CID 113199321) is 3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide is CN1CCN(c2ccc(NC(=O)c3ccc(O)c(O)c3)cc2)CC1.
What is the InChIKey of 3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is MVSMXANEXXVVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-20-8-10-21(11-9-20)15-5-3-14(4-6-15)19-18(24)13-2-7-16(22)17(23)12-13/h2-7,12,22-23H,8-11H2,1H3,(H,19,24).
What are the key properties of 3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 327.38 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 113199321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).