4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid

C21H23N3O4 — CID 123964984

IUPAC4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid
SMILESCC(=O)Oc1ccc(/N=C(\C)c2ccc(N3CCN(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C21H23N3O4/c1-15(22-18-5-9-20(10-6-18)28-16(2)25)17-3-7-19(8-4-17)23-11-13-24(14-12-23)21(26)27/h3-10H,11-14H2,1-2H3,(H,26,27)/b22-15+
InChIKeyKAIUNHBCMWDUCM-PXLXIMEGSA-N
MW381.43 g/mol
LogP3.55
Rot. Bonds4

About 4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid

4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid (PubChem CID 123964984) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid
PubChem CID123964984
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid
SMILESCC(=O)Oc1ccc(/N=C(\C)c2ccc(N3CCN(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C21H23N3O4/c1-15(22-18-5-9-20(10-6-18)28-16(2)25)17-3-7-19(8-4-17)23-11-13-24(14-12-23)21(26)27/h3-10H,11-14H2,1-2H3,(H,26,27)/b22-15+
InChIKeyKAIUNHBCMWDUCM-PXLXIMEGSA-N
XLogP3.55
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate
CID 58462417
[4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate
CID 68857508
2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid
CID 67269414
4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid
CID 69368376
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
[4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 1239119
[4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate
CID 57109264
[4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 4913643
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
(4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate
CID 145155722
[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] acetate
CID 798609
4-[4-(2,5-dimethoxyphenyl)phenyl]piperazine-1-carboxylic acid
CID 69366638

Frequently Asked Questions

What is the IUPAC name of 4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid (CID 123964984) is 4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid is CC(=O)Oc1ccc(/N=C(\C)c2ccc(N3CCN(C(=O)O)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is KAIUNHBCMWDUCM-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15(22-18-5-9-20(10-6-18)28-16(2)25)17-3-7-19(8-4-17)23-11-13-24(14-12-23)21(26)27/h3-10H,11-14H2,1-2H3,(H,26,27)/b22-15+.
What are the key properties of 4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid?
4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 123964984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).