N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide

C23H29N3O7 — CID 132675740

IUPACN-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C23H29N3O7/c1-5-19(23(28)24-6-2)25(14-16-7-9-17(31-3)10-8-16)22(27)15-33-18-11-12-20(26(29)30)21(13-18)32-4/h7-13,19H,5-6,14-15H2,1-4H3,(H,24,28)
InChIKeyPSOULTXEHRVNQT-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.93
Rot. Bonds12

About N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide

N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132675740) has the molecular formula C23H29N3O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
PubChem CID132675740
Molecular FormulaC23H29N3O7
Molecular Weight459.50 g/mol
Exact Mass459.20
IUPAC NameN-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C23H29N3O7/c1-5-19(23(28)24-6-2)25(14-16-7-9-17(31-3)10-8-16)22(27)15-33-18-11-12-20(26(29)30)21(13-18)32-4/h7-13,19H,5-6,14-15H2,1-4H3,(H,24,28)
InChIKeyPSOULTXEHRVNQT-UHFFFAOYSA-N
XLogP2.93
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2R)-2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide
CID 100576299
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132945108
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132675738
N-ethyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132664540
(2R)-2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651517
(2S)-2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651540
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide
CID 132619894
(2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100548230
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132668724
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide
CID 100588955
N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132617484
N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide
CID 132722600

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (CID 132675740) is N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is CCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is PSOULTXEHRVNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7/c1-5-19(23(28)24-6-2)25(14-16-7-9-17(31-3)10-8-16)22(27)15-33-18-11-12-20(26(29)30)21(13-18)32-4/h7-13,19H,5-6,14-15H2,1-4H3,(H,24,28).
What are the key properties of N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 459.50 g/mol, XLogP of 2.93, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132675740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).