5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid

C27H34N4O4 — CID 50781901

IUPAC5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)N4CCCCCC4)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C27H34N4O4/c1-20-6-8-21(9-7-20)26(33)28-24-11-10-22(18-23(24)27(34)35)30-16-14-29(15-17-30)19-25(32)31-12-4-2-3-5-13-31/h6-11,18H,2-5,12-17,19H2,1H3,(H,28,33)(H,34,35)
InChIKeyDAVZJBJDUYTYFI-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.47
Rot. Bonds6

About 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid

5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid (PubChem CID 50781901) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid
PubChem CID50781901
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)N4CCCCCC4)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C27H34N4O4/c1-20-6-8-21(9-7-20)26(33)28-24-11-10-22(18-23(24)27(34)35)30-16-14-29(15-17-30)19-25(32)31-12-4-2-3-5-13-31/h6-11,18H,2-5,12-17,19H2,1H3,(H,28,33)(H,34,35)
InChIKeyDAVZJBJDUYTYFI-UHFFFAOYSA-N
XLogP3.47
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid with MolForge

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Related Compounds

2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782003
2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50781900
5-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-2-[(2-phenoxyacetyl)amino]benzoic acid
CID 50782411
5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 50782098
2-(cyclobutanecarbonylamino)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzoic acid
CID 50782508
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-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782463
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
3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46285274
N-(2,4-dimethylphenyl)-4-piperidin-1-ylbenzamide
CID 21173697

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid (CID 50781901) is 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid is Cc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)N4CCCCCC4)CC3)cc2C(=O)O)cc1.
What is the InChIKey of 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid?
The InChIKey is DAVZJBJDUYTYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-20-6-8-21(9-7-20)26(33)28-24-11-10-22(18-23(24)27(34)35)30-16-14-29(15-17-30)19-25(32)31-12-4-2-3-5-13-31/h6-11,18H,2-5,12-17,19H2,1H3,(H,28,33)(H,34,35).
What are the key properties of 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid?
5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid has a molecular weight of 478.59 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 50781901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).