2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide

C20H22ClN3O4 — CID 132662137

IUPAC2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22ClN3O4/c1-3-22-20(26)14(2)23(13-15-8-10-17(21)11-9-15)19(25)12-16-6-4-5-7-18(16)24(27)28/h4-11,14H,3,12-13H2,1-2H3,(H,22,26)
InChIKeyNWXRDBMJEUOENP-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.34
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide

2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide (PubChem CID 132662137) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
PubChem CID132662137
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22ClN3O4/c1-3-22-20(26)14(2)23(13-15-8-10-17(21)11-9-15)19(25)12-16-6-4-5-7-18(16)24(27)28/h4-11,14H,3,12-13H2,1-2H3,(H,22,26)
InChIKeyNWXRDBMJEUOENP-UHFFFAOYSA-N
XLogP3.34
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methylpropanamide
CID 132659103
2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
CID 132671415
2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 132660679
2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 132947605
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 100503693
(2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide
CID 100572903
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100699446
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 100510404
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100713816
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100542019
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132614856
2-[benzyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-ethylpropanamide
CID 132659751

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide (CID 132662137) is 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide?
The InChIKey is NWXRDBMJEUOENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-3-22-20(26)14(2)23(13-15-8-10-17(21)11-9-15)19(25)12-16-6-4-5-7-18(16)24(27)28/h4-11,14H,3,12-13H2,1-2H3,(H,22,26).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide?
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide has a molecular weight of 403.87 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132662137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).