4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide

C20H18N4O3 — CID 51251930

IUPAC4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide
SMILESCC(NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C20H18N4O3/c1-14(16-6-5-11-21-13-16)22-20(25)15-9-10-18(19(12-15)24(26)27)23-17-7-3-2-4-8-17/h2-14,23H,1H3,(H,22,25)
InChIKeyXTPJXUALTGOYCM-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.22
Rot. Bonds6

About 4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide

4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide (PubChem CID 51251930) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide.

Molecular Properties

Compound Name4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide
PubChem CID51251930
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide
SMILESCC(NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C20H18N4O3/c1-14(16-6-5-11-21-13-16)22-20(25)15-9-10-18(19(12-15)24(26)27)23-17-7-3-2-4-8-17/h2-14,23H,1H3,(H,22,25)
InChIKeyXTPJXUALTGOYCM-UHFFFAOYSA-N
XLogP4.22
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-fluoro-4-nitro-N-(1-pyridin-3-ylethyl)benzamide
CID 62681449
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-anilino-3-nitrobenzoic acid
CID 3824366
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
3-(1-pyridin-3-ylethylcarbamoyl)benzoic acid
CID 43523910
4-hydrazinyl-3-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 63212800
3,4-difluoro-N-(1-pyridin-3-ylethyl)benzamide
CID 110724487
4-anilino-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 27257229
N-(1-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 51073131
4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide
CID 112759832
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide?
The IUPAC name of 4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide (CID 51251930) is 4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide.
What is the SMILES notation for 4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide?
The canonical SMILES for 4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide is CC(NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)c1cccnc1.
What is the InChIKey of 4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide?
The InChIKey is XTPJXUALTGOYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-14(16-6-5-11-21-13-16)22-20(25)15-9-10-18(19(12-15)24(26)27)23-17-7-3-2-4-8-17/h2-14,23H,1H3,(H,22,25).
What are the key properties of 4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide?
4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide has a molecular weight of 362.39 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 51251930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).