4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide

C19H23N3O4 — CID 9308633

IUPAC4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H23N3O4/c1-14(2)13-26-18-9-3-15(4-10-18)19(23)21-12-11-20-16-5-7-17(8-6-16)22(24)25/h3-10,14,20H,11-13H2,1-2H3,(H,21,23)
InChIKeyXLEZBTFBHZOSFB-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.47
Rot. Bonds9

About 4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide

4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide (PubChem CID 9308633) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
PubChem CID9308633
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H23N3O4/c1-14(2)13-26-18-9-3-15(4-10-18)19(23)21-12-11-20-16-5-7-17(8-6-16)22(24)25/h3-10,14,20H,11-13H2,1-2H3,(H,21,23)
InChIKeyXLEZBTFBHZOSFB-UHFFFAOYSA-N
XLogP3.47
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.47
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

3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308635
4-(2-methylpropoxy)-N-[3-[[4-(2-methylpropoxy)benzoyl]amino]propyl]benzamide
CID 4938333
N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9309128
lithium 3-[[4-(2-methylpropoxy)benzoyl]amino]propanoate
CID 23705726
4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 46415597
4-(2-methylpropoxy)-N-[8-[[4-(2-methylpropoxy)benzoyl]amino]octyl]benzamide
CID 17233376
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454
N,N'-bis[4-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54808031
4-ethoxy-3-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308893
4-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]-N-propylbenzamide
CID 54820175
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
(2S)-2-(4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9309027

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide?
The IUPAC name of 4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide (CID 9308633) is 4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide is CC(C)COc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide?
The InChIKey is XLEZBTFBHZOSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-14(2)13-26-18-9-3-15(4-10-18)19(23)21-12-11-20-16-5-7-17(8-6-16)22(24)25/h3-10,14,20H,11-13H2,1-2H3,(H,21,23).
What are the key properties of 4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide?
4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide has a molecular weight of 357.41 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 9308633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).