ethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate

C18H20N2O5 — CID 54411472

IUPACethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate
SMILESCCOC(=O)C(C)N(c1ccc([N+](=O)[O-])cc1)c1cccc(OC)c1
InChIInChI=1S/C18H20N2O5/c1-4-25-18(21)13(2)19(16-6-5-7-17(12-16)24-3)14-8-10-15(11-9-14)20(22)23/h5-13H,4H2,1-3H3
InChIKeyVULHQLKQSWNESR-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.69
Rot. Bonds7

About ethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate

ethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate (PubChem CID 54411472) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate.

Molecular Properties

Compound Nameethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate
PubChem CID54411472
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Nameethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate
SMILESCCOC(=O)C(C)N(c1ccc([N+](=O)[O-])cc1)c1cccc(OC)c1
InChIInChI=1S/C18H20N2O5/c1-4-25-18(21)13(2)19(16-6-5-7-17(12-16)24-3)14-8-10-15(11-9-14)20(22)23/h5-13H,4H2,1-3H3
InChIKeyVULHQLKQSWNESR-UHFFFAOYSA-N
XLogP3.69
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
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

ethyl 2-(N-[3-(diethylcarbamoyl)phenyl]-3-methoxyanilino)propanoate
CID 70116013
N-ethyl-N-(3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 100525748
N-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide
CID 88800634
ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate
CID 56568203
1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-dinaphthalen-1-ylbenzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-dinaphthalen-1-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-dinaphthalen-1-yl-1-N-(4-nitrophenyl)benzene-1,4-diamine
CID 159017277
N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
CID 93207449
1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
CID 158367114
methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate
CID 57190616
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
N-(3-methoxyphenyl)-2-methyl-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]propanamide
CID 42856599
1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-dinaphthalen-1-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-dinaphthalen-1-yl-1-N-(3-nitrophenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-dinaphthalen-1-yl-1-N-(4-nitrophenyl)benzene-1,4-diamine
CID 159509290

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate?
The IUPAC name of ethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate (CID 54411472) is ethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate.
What is the SMILES notation for ethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate?
The canonical SMILES for ethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate is CCOC(=O)C(C)N(c1ccc([N+](=O)[O-])cc1)c1cccc(OC)c1.
What is the InChIKey of ethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate?
The InChIKey is VULHQLKQSWNESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-4-25-18(21)13(2)19(16-6-5-7-17(12-16)24-3)14-8-10-15(11-9-14)20(22)23/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate?
ethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate has a molecular weight of 344.37 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate is sourced from PubChem (CID 54411472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).