N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide

C23H28ClN3O6 — CID 132724448

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C23H28ClN3O6/c1-4-5-12-25-23(29)16(2)26(14-17-8-6-7-9-19(17)24)22(28)15-33-18-10-11-20(27(30)31)21(13-18)32-3/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,25,29)
InChIKeyUCFZTWNZTAPAFG-UHFFFAOYSA-N
MW477.95 g/mol
LogP3.97
Rot. Bonds12

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

N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide (PubChem CID 132724448) has the molecular formula C23H28ClN3O6 and a molecular weight of 477.95 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
PubChem CID132724448
Molecular FormulaC23H28ClN3O6
Molecular Weight477.95 g/mol
Exact Mass477.17
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C23H28ClN3O6/c1-4-5-12-25-23(29)16(2)26(14-17-8-6-7-9-19(17)24)22(28)15-33-18-10-11-20(27(30)31)21(13-18)32-3/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,25,29)
InChIKeyUCFZTWNZTAPAFG-UHFFFAOYSA-N
XLogP3.97
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133258607
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
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132728919
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132675738
2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132728921
(2S)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100522114
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132679737
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133207287
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100696608
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide
CID 100588955

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide (CID 132724448) is N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide?
The InChIKey is UCFZTWNZTAPAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O6/c1-4-5-12-25-23(29)16(2)26(14-17-8-6-7-9-19(17)24)22(28)15-33-18-10-11-20(27(30)31)21(13-18)32-3/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,25,29).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide has a molecular weight of 477.95 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 132724448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).