2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide

C22H27N3O6 — CID 132668728

IUPAC2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C22H27N3O6/c1-4-12-23-22(27)16(2)24(14-17-8-6-5-7-9-17)21(26)15-31-18-10-11-19(25(28)29)20(13-18)30-3/h5-11,13,16H,4,12,14-15H2,1-3H3,(H,23,27)
InChIKeyRMWZDEJHFZNSDM-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.93
Rot. Bonds11

About 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide

2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide (PubChem CID 132668728) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
PubChem CID132668728
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C22H27N3O6/c1-4-12-23-22(27)16(2)24(14-17-8-6-5-7-9-17)21(26)15-31-18-10-11-19(25(28)29)20(13-18)30-3/h5-11,13,16H,4,12,14-15H2,1-3H3,(H,23,27)
InChIKeyRMWZDEJHFZNSDM-UHFFFAOYSA-N
XLogP2.93
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132675738
(2S)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100522114
N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132718901
N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
CID 132724448
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195398
(2S)-2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651540
(2R)-2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651517
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132718886
(2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100679224
(2R)-2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide
CID 100576299
2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide
CID 132666032
(2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide
CID 100653939

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide (CID 132668728) is 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide?
The InChIKey is RMWZDEJHFZNSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-4-12-23-22(27)16(2)24(14-17-8-6-5-7-9-17)21(26)15-31-18-10-11-19(25(28)29)20(13-18)30-3/h5-11,13,16H,4,12,14-15H2,1-3H3,(H,23,27).
What are the key properties of 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide?
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide has a molecular weight of 429.47 g/mol, XLogP of 2.93, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132668728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).