N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide

C21H26N2O6 — CID 46417474

IUPACN-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide
SMILESCOc1cc(C(C)NC(=O)COc2cccc([N+](=O)[O-])c2)ccc1OCC(C)C
InChIInChI=1S/C21H26N2O6/c1-14(2)12-29-19-9-8-16(10-20(19)27-4)15(3)22-21(24)13-28-18-7-5-6-17(11-18)23(25)26/h5-11,14-15H,12-13H2,1-4H3,(H,22,24)
InChIKeySYMRKEKSMDXFNM-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.89
Rot. Bonds10

About N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide

N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide (PubChem CID 46417474) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide
PubChem CID46417474
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC NameN-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide
SMILESCOc1cc(C(C)NC(=O)COc2cccc([N+](=O)[O-])c2)ccc1OCC(C)C
InChIInChI=1S/C21H26N2O6/c1-14(2)12-29-19-9-8-16(10-20(19)27-4)15(3)22-21(24)13-28-18-7-5-6-17(11-18)23(25)26/h5-11,14-15H,12-13H2,1-4H3,(H,22,24)
InChIKeySYMRKEKSMDXFNM-UHFFFAOYSA-N
XLogP3.89
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.89
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-(4-fluorophenoxy)-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide
CID 55637736
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 5254511
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide
CID 31675916
N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119732105
3-amino-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]propanamide
CID 119294135
N-[(2R)-3-methylbutan-2-yl]-2-(3-nitrophenoxy)acetamide
CID 7865052
N-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]-2-(3-methylphenoxy)acetamide
CID 71885691
N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-2-(3-methylphenoxy)acetamide
CID 55747934
2-(2,4-difluorophenoxy)-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide
CID 46415294
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7932010
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7932009
2-(3,5-dimethoxyphenoxy)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92685210

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide (CID 46417474) is N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide is COc1cc(C(C)NC(=O)COc2cccc([N+](=O)[O-])c2)ccc1OCC(C)C.
What is the InChIKey of N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide?
The InChIKey is SYMRKEKSMDXFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-14(2)12-29-19-9-8-16(10-20(19)27-4)15(3)22-21(24)13-28-18-7-5-6-17(11-18)23(25)26/h5-11,14-15H,12-13H2,1-4H3,(H,22,24).
What are the key properties of N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide?
N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide has a molecular weight of 402.45 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 46417474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).