N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide

C25H33N3O6 — CID 132722600

IUPACN-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C25H33N3O6/c1-4-6-15-26-25(30)21(5-2)27(16-14-19-10-8-7-9-11-19)24(29)18-34-20-12-13-22(28(31)32)23(17-20)33-3/h7-13,17,21H,4-6,14-16,18H2,1-3H3,(H,26,30)
InChIKeyDDOXJRWIYVILRH-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.75
Rot. Bonds14

About N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide

N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132722600) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132722600
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC NameN-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C25H33N3O6/c1-4-6-15-26-25(30)21(5-2)27(16-14-19-10-8-7-9-11-19)24(29)18-34-20-12-13-22(28(31)32)23(17-20)33-3/h7-13,17,21H,4-6,14-16,18H2,1-3H3,(H,26,30)
InChIKeyDDOXJRWIYVILRH-UHFFFAOYSA-N
XLogP3.75
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.75
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

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
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 132668728
(2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100726089
N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133258607
(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-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
N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132718901
N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide
CID 132731775
N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132675740

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide (CID 132722600) is N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide is CCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is DDOXJRWIYVILRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-4-6-15-26-25(30)21(5-2)27(16-14-19-10-8-7-9-11-19)24(29)18-34-20-12-13-22(28(31)32)23(17-20)33-3/h7-13,17,21H,4-6,14-16,18H2,1-3H3,(H,26,30).
What are the key properties of N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide?
N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 471.55 g/mol, XLogP of 3.75, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132722600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).