N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide

C22H25ClN4O4 — CID 84567295

IUPACN-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide
SMILESCc1cccc(C)c1NC(=O)CN(CCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C22H25ClN4O4/c1-14-4-3-5-15(2)22(14)25-21(29)13-26(17-7-8-17)11-10-20(28)24-16-6-9-18(23)19(12-16)27(30)31/h3-6,9,12,17H,7-8,10-11,13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyIGIIYDUFSKWPNE-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.30
Rot. Bonds9

About N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide

N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide (PubChem CID 84567295) 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-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide
PubChem CID84567295
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC NameN-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide
SMILESCc1cccc(C)c1NC(=O)CN(CCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C22H25ClN4O4/c1-14-4-3-5-15(2)22(14)25-21(29)13-26(17-7-8-17)11-10-20(28)24-16-6-9-18(23)19(12-16)27(30)31/h3-6,9,12,17H,7-8,10-11,13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyIGIIYDUFSKWPNE-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

N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567778
N-(4-chloro-2-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567375
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide
CID 84567705
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(3-methylphenyl)propanamide
CID 84567301
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(3,5-dimethylphenyl)propanamide
CID 84567313
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(4-hydroxyphenyl)propanamide
CID 84566689
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-[4-(diethylamino)phenyl]propanamide
CID 84566697
methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate
CID 84567361
N-(5-chloro-2-methylphenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84566712
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2,4-dimethylphenyl)propanamide
CID 84567311
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide
CID 84568205
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-propan-2-ylpropanamide
CID 84565827

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide (CID 84567295) is N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide is Cc1cccc(C)c1NC(=O)CN(CCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide?
The InChIKey is IGIIYDUFSKWPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-14-4-3-5-15(2)22(14)25-21(29)13-26(17-7-8-17)11-10-20(28)24-16-6-9-18(23)19(12-16)27(30)31/h3-6,9,12,17H,7-8,10-11,13H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide?
N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-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-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide is sourced from PubChem (CID 84567295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).