3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide

C19H21N3O5 — CID 41275702

IUPAC3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H21N3O5/c1-3-12-27-17-9-8-14(13-18(17)26-2)19(23)21-11-10-20-15-6-4-5-7-16(15)22(24)25/h3-9,13,20H,1,10-12H2,2H3,(H,21,23)
InChIKeyYNSKPDQCYVIDMC-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.01
Rot. Bonds10

About 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide

3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide (PubChem CID 41275702) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound Name3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide
PubChem CID41275702
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H21N3O5/c1-3-12-27-17-9-8-14(13-18(17)26-2)19(23)21-11-10-20-15-6-4-5-7-16(15)22(24)25/h3-9,13,20H,1,10-12H2,2H3,(H,21,23)
InChIKeyYNSKPDQCYVIDMC-UHFFFAOYSA-N
XLogP3.01
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 39636641
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278201
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183
[2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 33254558
3-methoxy-N-[2-(methylamino)ethyl]-4-prop-2-enoxybenzamide;hydrochloride
CID 119503473
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46520903
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 16961898
3-methoxy-N-(4-methyl-3-nitrophenyl)-4-prop-2-enoxybenzamide
CID 32689206
2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278181
3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278890

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide?
The IUPAC name of 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide (CID 41275702) is 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide.
What is the SMILES notation for 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide?
The canonical SMILES for 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide?
The InChIKey is YNSKPDQCYVIDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-3-12-27-17-9-8-14(13-18(17)26-2)19(23)21-11-10-20-15-6-4-5-7-16(15)22(24)25/h3-9,13,20H,1,10-12H2,2H3,(H,21,23).
What are the key properties of 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide?
3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide has a molecular weight of 371.39 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 41275702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).