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

C18H20N4O4 — CID 46415597

IUPAC4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCC(=O)NCc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N4O4/c1-13(23)21-12-14-2-4-15(5-3-14)18(24)20-11-10-19-16-6-8-17(9-7-16)22(25)26/h2-9,19H,10-12H2,1H3,(H,20,24)(H,21,23)
InChIKeyCVFWHUIVRHHDOY-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.07
Rot. Bonds8

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

4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide (PubChem CID 46415597) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide
PubChem CID46415597
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCC(=O)NCc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N4O4/c1-13(23)21-12-14-2-4-15(5-3-14)18(24)20-11-10-19-16-6-8-17(9-7-16)22(25)26/h2-9,19H,10-12H2,1H3,(H,20,24)(H,21,23)
InChIKeyCVFWHUIVRHHDOY-UHFFFAOYSA-N
XLogP2.07
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.07
H-Bond Donors ≤ 53
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

N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9309128
4-acetamido-N-[(4-nitrophenyl)methyl]benzamide
CID 60535872
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide
CID 26445857
1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 38233006
4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308633
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid
CID 17157967
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9317011

Frequently Asked Questions

What is the IUPAC name of 4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide?
The IUPAC name of 4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide (CID 46415597) is 4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide is CC(=O)NCc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide?
The InChIKey is CVFWHUIVRHHDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-13(23)21-12-14-2-4-15(5-3-14)18(24)20-11-10-19-16-6-8-17(9-7-16)22(25)26/h2-9,19H,10-12H2,1H3,(H,20,24)(H,21,23).
What are the key properties of 4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide?
4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide has a molecular weight of 356.38 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 46415597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).