2-[4-[2-(4-amino-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-aminophenyl)-N-hydroxyacetamide

C21H29N6O4+ — CID 18424586

IUPAC2-[4-[2-(4-amino-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-aminophenyl)-N-hydroxyacetamide
SMILESC[N+]1(CC(=O)N(O)c2ccc(N)cc2)CCN(CC(=O)N(O)c2ccc(N)cc2)CC1
InChIInChI=1S/C21H29N6O4/c1-27(15-21(29)26(31)19-8-4-17(23)5-9-19)12-10-24(11-13-27)14-20(28)25(30)18-6-2-16(22)3-7-18/h2-9,30-31H,10-15,22-23H2,1H3/q+1
InChIKeyGYLFAVCQOTXXSS-UHFFFAOYSA-N
MW429.50 g/mol
LogP0.76
Rot. Bonds6

About 2-[4-[2-(4-amino-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-aminophenyl)-N-hydroxyacetamide

2-[4-[2-(4-amino-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-aminophenyl)-N-hydroxyacetamide (PubChem CID 18424586) has the molecular formula C21H29N6O4+ and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[4-[2-(4-amino-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-aminophenyl)-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[4-[2-(4-amino-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-aminophenyl)-N-hydroxyacetamide
PubChem CID18424586
Molecular FormulaC21H29N6O4+
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name2-[4-[2-(4-amino-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-aminophenyl)-N-hydroxyacetamide
SMILESC[N+]1(CC(=O)N(O)c2ccc(N)cc2)CCN(CC(=O)N(O)c2ccc(N)cc2)CC1
InChIInChI=1S/C21H29N6O4/c1-27(15-21(29)26(31)19-8-4-17(23)5-9-19)12-10-24(11-13-27)14-20(28)25(30)18-6-2-16(22)3-7-18/h2-9,30-31H,10-15,22-23H2,1H3/q+1
InChIKeyGYLFAVCQOTXXSS-UHFFFAOYSA-N
XLogP0.76
TPSA136.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(4-amino-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-amino-3,5-dichlorophenyl)-N-hydroxyacetamide chloride
CID 18424631
2-[4-[2-(4-acetamido-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-acetamido-3,5-dichlorophenyl)-N-hydroxyacetamide
CID 18424608
2-[4-[2-(2-acetamido-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(2-acetamidophenyl)-N-hydroxyacetamide
CID 18424658
N,N-bis(4-aminophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 70061638
N-(4-aminophenyl)-N-methyl-2-piperidin-1-ylacetamide
CID 22569644
N-(4-aminophenyl)-2-(4-ethylpiperazin-1-yl)-N-methylacetamide
CID 43375589
N-(3,5-dichloro-4-methylphenyl)-2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxyacetamide
CID 18552063
N-(4-aminophenyl)-2-(4-cyclopropylpiperazin-1-yl)-N-methylacetamide
CID 61440037
2-[4-(4-aminobenzoyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 60937139
N-(4-aminophenyl)-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-N-methylacetamide
CID 114797175
N-(4-aminophenyl)-N-methyl-2-(5-oxo-1,4-diazepan-1-yl)acetamide
CID 63003549
N-(4-aminophenyl)-N-methyl-3-(4-methylpiperazin-1-yl)propanamide
CID 69059607

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-amino-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-aminophenyl)-N-hydroxyacetamide?
The IUPAC name of 2-[4-[2-(4-amino-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-aminophenyl)-N-hydroxyacetamide (CID 18424586) is 2-[4-[2-(4-amino-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-aminophenyl)-N-hydroxyacetamide.
What is the SMILES notation for 2-[4-[2-(4-amino-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-aminophenyl)-N-hydroxyacetamide?
The canonical SMILES for 2-[4-[2-(4-amino-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-aminophenyl)-N-hydroxyacetamide is C[N+]1(CC(=O)N(O)c2ccc(N)cc2)CCN(CC(=O)N(O)c2ccc(N)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-amino-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-aminophenyl)-N-hydroxyacetamide?
The InChIKey is GYLFAVCQOTXXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N6O4/c1-27(15-21(29)26(31)19-8-4-17(23)5-9-19)12-10-24(11-13-27)14-20(28)25(30)18-6-2-16(22)3-7-18/h2-9,30-31H,10-15,22-23H2,1H3/q+1.
What are the key properties of 2-[4-[2-(4-amino-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-aminophenyl)-N-hydroxyacetamide?
2-[4-[2-(4-amino-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-aminophenyl)-N-hydroxyacetamide has a molecular weight of 429.50 g/mol, XLogP of 0.76, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-amino-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-aminophenyl)-N-hydroxyacetamide is sourced from PubChem (CID 18424586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).