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

C22H25ClN4O4 — CID 84567778

IUPACN-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide
SMILESCc1ccc(C)c(NC(=O)CN(CCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)C2CC2)c1
InChIInChI=1S/C22H25ClN4O4/c1-14-3-4-15(2)19(11-14)25-22(29)13-26(17-6-7-17)10-9-21(28)24-16-5-8-18(23)20(12-16)27(30)31/h3-5,8,11-12,17H,6-7,9-10,13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyKVGHHXHPHCKCEN-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.30
Rot. Bonds9

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

N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide (PubChem CID 84567778) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide
PubChem CID84567778
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC NameN-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide
SMILESCc1ccc(C)c(NC(=O)CN(CCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)C2CC2)c1
InChIInChI=1S/C22H25ClN4O4/c1-14-3-4-15(2)19(11-14)25-22(29)13-26(17-6-7-17)10-9-21(28)24-16-5-8-18(23)20(12-16)27(30)31/h3-5,8,11-12,17H,6-7,9-10,13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyKVGHHXHPHCKCEN-UHFFFAOYSA-N
XLogP4.30
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.30
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

3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide
CID 84568205
N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567295
N-(2-chloro-4-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567777
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-4,6-dimethylphenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567729
5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid
CID 84567726
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
[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-(2,3-dimethylphenyl)propanamide
CID 84567732
N-(4-chloro-2-pyridinyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84568196

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide (CID 84567778) is N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide is Cc1ccc(C)c(NC(=O)CN(CCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)C2CC2)c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide?
The InChIKey is KVGHHXHPHCKCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-14-3-4-15(2)19(11-14)25-22(29)13-26(17-6-7-17)10-9-21(28)24-16-5-8-18(23)20(12-16)27(30)31/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 N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide?
N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide has a molecular weight of 444.92 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide is sourced from PubChem (CID 84567778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).