2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid

C22H27N3O3 — CID 50782003

IUPAC2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
SMILESCCCN1CCN(c2ccc(NC(=O)c3ccc(C)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C22H27N3O3/c1-3-10-24-11-13-25(14-12-24)18-8-9-20(19(15-18)22(27)28)23-21(26)17-6-4-16(2)5-7-17/h4-9,15H,3,10-14H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyMCROWQSACPBXOY-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.48
Rot. Bonds6

About 2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid

2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid (PubChem CID 50782003) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
PubChem CID50782003
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
SMILESCCCN1CCN(c2ccc(NC(=O)c3ccc(C)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C22H27N3O3/c1-3-10-24-11-13-25(14-12-24)18-8-9-20(19(15-18)22(27)28)23-21(26)17-6-4-16(2)5-7-17/h4-9,15H,3,10-14H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyMCROWQSACPBXOY-UHFFFAOYSA-N
XLogP3.48
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782463
5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid
CID 50781901
5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 50782098
2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50781900
2-[(4-fluorobenzoyl)amino]-5-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 50782097
2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50781865
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782597
4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42157583
2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid
CID 50782033
2-[(4-fluorobenzoyl)amino]-5-(4-methylpiperidin-1-yl)benzoic acid
CID 50782697
2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid
CID 50782275
methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate
CID 36563389

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid (CID 50782003) is 2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid is CCCN1CCN(c2ccc(NC(=O)c3ccc(C)cc3)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid?
The InChIKey is MCROWQSACPBXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-10-24-11-13-25(14-12-24)18-8-9-20(19(15-18)22(27)28)23-21(26)17-6-4-16(2)5-7-17/h4-9,15H,3,10-14H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid?
2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid has a molecular weight of 381.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 50782003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).