2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide

C21H24ClN3O4 — CID 132947605

IUPAC2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24ClN3O4/c1-3-11-23-21(27)15(2)24(14-16-7-6-9-18(22)12-16)20(26)13-17-8-4-5-10-19(17)25(28)29/h4-10,12,15H,3,11,13-14H2,1-2H3,(H,23,27)
InChIKeySITPQSVJZSQLDT-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.73
Rot. Bonds9

About 2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide

2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide (PubChem CID 132947605) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
PubChem CID132947605
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24ClN3O4/c1-3-11-23-21(27)15(2)24(14-16-7-6-9-18(22)12-16)20(26)13-17-8-4-5-10-19(17)25(28)29/h4-10,12,15H,3,11,13-14H2,1-2H3,(H,23,27)
InChIKeySITPQSVJZSQLDT-UHFFFAOYSA-N
XLogP3.73
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.73
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

(2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100713816
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 100503693
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 100510404
2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 132660679
2-[(3-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide
CID 133151771
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
CID 132662137
2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
CID 132671415
2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132660686
2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132614588
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methylpropanamide
CID 132659103
(2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide
CID 100572903
2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-propylpropanamide
CID 132763717

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide (CID 132947605) is 2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide?
The InChIKey is SITPQSVJZSQLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-3-11-23-21(27)15(2)24(14-16-7-6-9-18(22)12-16)20(26)13-17-8-4-5-10-19(17)25(28)29/h4-10,12,15H,3,11,13-14H2,1-2H3,(H,23,27).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide has a molecular weight of 417.89 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132947605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).