4-[2-[4-[(2-nitroso-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid

C26H25N3O4 — CID 174864287

IUPAC4-[2-[4-[(2-nitroso-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid
SMILESO=Nc1ccc(N2CCCC2)cc1C(=O)Nc1ccc(CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H25N3O4/c30-25(23-17-22(13-14-24(23)28-33)29-15-1-2-16-29)27-21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)26(31)32/h5-14,17H,1-4,15-16H2,(H,27,30)(H,31,32)
InChIKeyIYYTZLCTJCINSU-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.42
Rot. Bonds8

About 4-[2-[4-[(2-nitroso-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid

4-[2-[4-[(2-nitroso-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid (PubChem CID 174864287) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-[2-[4-[(2-nitroso-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(2-nitroso-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid
PubChem CID174864287
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name4-[2-[4-[(2-nitroso-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid
SMILESO=Nc1ccc(N2CCCC2)cc1C(=O)Nc1ccc(CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H25N3O4/c30-25(23-17-22(13-14-24(23)28-33)29-15-1-2-16-29)27-21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)26(31)32/h5-14,17H,1-4,15-16H2,(H,27,30)(H,31,32)
InChIKeyIYYTZLCTJCINSU-UHFFFAOYSA-N
XLogP5.42
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid
CID 174864290
4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid
CID 129268771
4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid
CID 145051531
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
[4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium
CID 144887905
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide
CID 60593055
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
4-[2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]benzoic acid
CID 74856803
4-benzoyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 7999170
4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid
CID 59318101

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-nitroso-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[(2-nitroso-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid (CID 174864287) is 4-[2-[4-[(2-nitroso-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[(2-nitroso-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[(2-nitroso-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid is O=Nc1ccc(N2CCCC2)cc1C(=O)Nc1ccc(CCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[4-[(2-nitroso-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid?
The InChIKey is IYYTZLCTJCINSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c30-25(23-17-22(13-14-24(23)28-33)29-15-1-2-16-29)27-21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)26(31)32/h5-14,17H,1-4,15-16H2,(H,27,30)(H,31,32).
What are the key properties of 4-[2-[4-[(2-nitroso-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid?
4-[2-[4-[(2-nitroso-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid has a molecular weight of 443.50 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2-nitroso-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 174864287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).