2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide

C22H26ClN3O6 — CID 133201455

IUPAC2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1cc(OCC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H26ClN3O6/c1-14(2)24-22(28)15(3)25(12-16-6-5-7-17(23)10-16)21(27)13-32-18-8-9-19(26(29)30)20(11-18)31-4/h5-11,14-15H,12-13H2,1-4H3,(H,24,28)
InChIKeySIYRDJALISVKRI-UHFFFAOYSA-N
MW463.92 g/mol
LogP3.58
Rot. Bonds10

About 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide

2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133201455) has the molecular formula C22H26ClN3O6 and a molecular weight of 463.92 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID133201455
Molecular FormulaC22H26ClN3O6
Molecular Weight463.92 g/mol
Exact Mass463.15
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1cc(OCC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H26ClN3O6/c1-14(2)24-22(28)15(3)25(12-16-6-5-7-17(23)10-16)21(27)13-32-18-8-9-19(26(29)30)20(11-18)31-4/h5-11,14-15H,12-13H2,1-4H3,(H,24,28)
InChIKeySIYRDJALISVKRI-UHFFFAOYSA-N
XLogP3.58
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 53.58
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-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133198465
2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133174630
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132679737
(2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100726089
(2S)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100522114
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
CID 100589913
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195398
N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132617235
(2S)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100550118
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 132668728
N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132718901
2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide
CID 132677589

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide (CID 133201455) is 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide is COc1cc(OCC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is SIYRDJALISVKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O6/c1-14(2)24-22(28)15(3)25(12-16-6-5-7-17(23)10-16)21(27)13-32-18-8-9-19(26(29)30)20(11-18)31-4/h5-11,14-15H,12-13H2,1-4H3,(H,24,28).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 463.92 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133201455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).