N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide

C11H15N3O4 — CID 80724592

IUPACN-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
SMILESCOc1cc(NCCNC(C)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-8(15)12-3-4-13-9-5-10(14(16)17)7-11(6-9)18-2/h5-7,13H,3-4H2,1-2H3,(H,12,15)
InChIKeyDFVXLHQQODQXAV-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.15
Rot. Bonds6

About N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide

N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide (PubChem CID 80724592) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
PubChem CID80724592
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC NameN-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
SMILESCOc1cc(NCCNC(C)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-8(15)12-3-4-13-9-5-10(14(16)17)7-11(6-9)18-2/h5-7,13H,3-4H2,1-2H3,(H,12,15)
InChIKeyDFVXLHQQODQXAV-UHFFFAOYSA-N
XLogP1.15
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide
CID 80788354
2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid
CID 80736437
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
2-(3-methoxy-5-nitroanilino)ethanesulfonamide
CID 80724085
3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80724268
N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide
CID 80533576
N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 80724901
1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
CID 80724443
2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid
CID 115430168
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide?
The IUPAC name of N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide (CID 80724592) is N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide.
What is the SMILES notation for N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide?
The canonical SMILES for N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide is COc1cc(NCCNC(C)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide?
The InChIKey is DFVXLHQQODQXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-8(15)12-3-4-13-9-5-10(14(16)17)7-11(6-9)18-2/h5-7,13H,3-4H2,1-2H3,(H,12,15).
What are the key properties of N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide?
N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide has a molecular weight of 253.26 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 80724592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).