3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide

C22H25FN4O4 — CID 84568205

IUPAC3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)CN(CCC(=O)Nc2ccc([N+](=O)[O-])c(F)c2)C2CC2)c1
InChIInChI=1S/C22H25FN4O4/c1-14-3-4-15(2)19(11-14)25-22(29)13-26(17-6-7-17)10-9-21(28)24-16-5-8-20(27(30)31)18(23)12-16/h3-5,8,11-12,17H,6-7,9-10,13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeySFCPHCMTHOUCKX-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.78
Rot. Bonds9

About 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide

3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide (PubChem CID 84568205) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide
PubChem CID84568205
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)CN(CCC(=O)Nc2ccc([N+](=O)[O-])c(F)c2)C2CC2)c1
InChIInChI=1S/C22H25FN4O4/c1-14-3-4-15(2)19(11-14)25-22(29)13-26(17-6-7-17)10-9-21(28)24-16-5-8-20(27(30)31)18(23)12-16/h3-5,8,11-12,17H,6-7,9-10,13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeySFCPHCMTHOUCKX-UHFFFAOYSA-N
XLogP3.78
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567778
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(2,5-dimethylphenyl)propanamide
CID 84567734
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide
CID 84568147
N-(2-chloro-4-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567777
5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid
CID 84567726
[4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate
CID 84568133
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-methoxyphenyl)propanamide
CID 84567756
methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate
CID 84568156
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 84568204
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(2,3-dimethylphenyl)propanamide
CID 84567732
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(5-fluoro-2-pyridinyl)propanamide
CID 84568189
N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567295

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide?
The IUPAC name of 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide (CID 84568205) is 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide?
The canonical SMILES for 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide is Cc1ccc(C)c(NC(=O)CN(CCC(=O)Nc2ccc([N+](=O)[O-])c(F)c2)C2CC2)c1.
What is the InChIKey of 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide?
The InChIKey is SFCPHCMTHOUCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-14-3-4-15(2)19(11-14)25-22(29)13-26(17-6-7-17)10-9-21(28)24-16-5-8-20(27(30)31)18(23)12-16/h3-5,8,11-12,17H,6-7,9-10,13H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide?
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide has a molecular weight of 428.46 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide is sourced from PubChem (CID 84568205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).