2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide

C22H27N3O6 — CID 132668724

IUPAC2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(C)c1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C22H27N3O6/c1-5-18(22(27)23-3)24(13-16-8-6-7-15(2)11-16)21(26)14-31-17-9-10-19(25(28)29)20(12-17)30-4/h6-12,18H,5,13-14H2,1-4H3,(H,23,27)
InChIKeyWYPBVESOSLXLSO-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.84
Rot. Bonds10

About 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide

2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132668724) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132668724
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(C)c1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C22H27N3O6/c1-5-18(22(27)23-3)24(13-16-8-6-7-15(2)11-16)21(26)14-31-17-9-10-19(25(28)29)20(12-17)30-4/h6-12,18H,5,13-14H2,1-4H3,(H,23,27)
InChIKeyWYPBVESOSLXLSO-UHFFFAOYSA-N
XLogP2.84
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.84
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

N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132718901
(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
N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132675740
N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132617235
2-[[2-(4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132657494
(2S)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100672902
(2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100548230
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132945108
(2R)-2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide
CID 100576299
2-[[2-(3,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132660808
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233469

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide (CID 132668724) is 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1cccc(C)c1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is WYPBVESOSLXLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-5-18(22(27)23-3)24(13-16-8-6-7-15(2)11-16)21(26)14-31-17-9-10-19(25(28)29)20(12-17)30-4/h6-12,18H,5,13-14H2,1-4H3,(H,23,27).
What are the key properties of 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 429.47 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132668724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).