2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid

C22H27N3O4 — CID 67416135

IUPAC2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2ccc(NC(=O)c3ccc(O)cc3)cc2)CCN1C(=O)O
InChIInChI=1S/C22H27N3O4/c1-22(2,3)19-14-24(12-13-25(19)21(28)29)17-8-6-16(7-9-17)23-20(27)15-4-10-18(26)11-5-15/h4-11,19,26H,12-14H2,1-3H3,(H,23,27)(H,28,29)
InChIKeyBICRPTQXKDTHTQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.86
Rot. Bonds3

About 2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid

2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid (PubChem CID 67416135) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid
PubChem CID67416135
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2ccc(NC(=O)c3ccc(O)cc3)cc2)CCN1C(=O)O
InChIInChI=1S/C22H27N3O4/c1-22(2,3)19-14-24(12-13-25(19)21(28)29)17-8-6-16(7-9-17)23-20(27)15-4-10-18(26)11-5-15/h4-11,19,26H,12-14H2,1-3H3,(H,23,27)(H,28,29)
InChIKeyBICRPTQXKDTHTQ-UHFFFAOYSA-N
XLogP3.86
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-4-hydroxybenzamide
CID 67414663
4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 67186810
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
N-[4-(2-methyl-4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 110741149
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809538
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide
CID 67147935

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid (CID 67416135) is 2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid is CC(C)(C)C1CN(c2ccc(NC(=O)c3ccc(O)cc3)cc2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid?
The InChIKey is BICRPTQXKDTHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(2,3)19-14-24(12-13-25(19)21(28)29)17-8-6-16(7-9-17)23-20(27)15-4-10-18(26)11-5-15/h4-11,19,26H,12-14H2,1-3H3,(H,23,27)(H,28,29).
What are the key properties of 2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67416135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).