2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid

C23H29N3O4 — CID 50782170

IUPAC2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
SMILESCOc1ccc(N2CCN(c3ccc(NC(=O)C(C)(C)C)c(C(=O)O)c3)CC2)cc1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)22(29)24-20-10-7-17(15-19(20)21(27)28)26-13-11-25(12-14-26)16-5-8-18(30-4)9-6-16/h5-10,15H,11-14H2,1-4H3,(H,24,29)(H,27,28)
InChIKeyYHBKRGCABIEMAN-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.70
Rot. Bonds5

About 2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid

2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid (PubChem CID 50782170) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
PubChem CID50782170
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
SMILESCOc1ccc(N2CCN(c3ccc(NC(=O)C(C)(C)C)c(C(=O)O)c3)CC2)cc1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)22(29)24-20-10-7-17(15-19(20)21(27)28)26-13-11-25(12-14-26)16-5-8-18(30-4)9-6-16/h5-10,15H,11-14H2,1-4H3,(H,24,29)(H,27,28)
InChIKeyYHBKRGCABIEMAN-UHFFFAOYSA-N
XLogP3.70
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methoxybenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782341
2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782249
2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50782266
N-[2-benzoyl-4-(4-methylpiperazin-1-yl)phenyl]-2,2-dimethylpropanamide
CID 18185371
2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782928
5-(4-cyclohexylpiperazin-1-yl)-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782152
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782215
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782597
methyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
CID 112985812
2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146058003
2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 46325258
2-[(4-fluorobenzoyl)amino]-5-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 50782097

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid (CID 50782170) is 2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid is COc1ccc(N2CCN(c3ccc(NC(=O)C(C)(C)C)c(C(=O)O)c3)CC2)cc1.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid?
The InChIKey is YHBKRGCABIEMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-23(2,3)22(29)24-20-10-7-17(15-19(20)21(27)28)26-13-11-25(12-14-26)16-5-8-18(30-4)9-6-16/h5-10,15H,11-14H2,1-4H3,(H,24,29)(H,27,28).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid?
2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid has a molecular weight of 411.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50782170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).