2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid

C24H29ClN4O5 — CID 50781865

IUPAC2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCOCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C24H29ClN4O5/c1-34-14-2-9-26-22(30)16-28-10-12-29(13-11-28)19-7-8-21(20(15-19)24(32)33)27-23(31)17-3-5-18(25)6-4-17/h3-8,15H,2,9-14,16H2,1H3,(H,26,30)(H,27,31)(H,32,33)
InChIKeyZCZDZOGOWCMZRH-UHFFFAOYSA-N
MW488.97 g/mol
LogP2.57
Rot. Bonds10

About 2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid

2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid (PubChem CID 50781865) has the molecular formula C24H29ClN4O5 and a molecular weight of 488.97 g/mol. Its IUPAC name is 2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
PubChem CID50781865
Molecular FormulaC24H29ClN4O5
Molecular Weight488.97 g/mol
Exact Mass488.18
IUPAC Name2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCOCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C24H29ClN4O5/c1-34-14-2-9-26-22(30)16-28-10-12-29(13-11-28)19-7-8-21(20(15-19)24(32)33)27-23(31)17-3-5-18(25)6-4-17/h3-8,15H,2,9-14,16H2,1H3,(H,26,30)(H,27,31)(H,32,33)
InChIKeyZCZDZOGOWCMZRH-UHFFFAOYSA-N
XLogP2.57
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50782268
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 46056186
3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 46285353
2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782003
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782597
5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50780906
2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50781900
5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid
CID 50781901
2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782463
5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 50782098
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 2682322
5-(4-carbamoylpiperidin-1-yl)-2-[(4-chlorobenzoyl)amino]benzoic acid
CID 50782912

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid (CID 50781865) is 2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid is COCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The InChIKey is ZCZDZOGOWCMZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O5/c1-34-14-2-9-26-22(30)16-28-10-12-29(13-11-28)19-7-8-21(20(15-19)24(32)33)27-23(31)17-3-5-18(25)6-4-17/h3-8,15H,2,9-14,16H2,1H3,(H,26,30)(H,27,31)(H,32,33).
What are the key properties of 2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid has a molecular weight of 488.97 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50781865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).