4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide

C21H19N3O3 — CID 121084464

IUPAC4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(CCc1ccccc1)Cc1ccccn1
InChIInChI=1S/C21H19N3O3/c25-21(18-9-11-20(12-10-18)24(26)27)23(16-19-8-4-5-14-22-19)15-13-17-6-2-1-3-7-17/h1-12,14H,13,15-16H2
InChIKeyCQBFREPEFQHJGG-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.87
Rot. Bonds7

About 4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide

4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 121084464) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID121084464
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(CCc1ccccc1)Cc1ccccn1
InChIInChI=1S/C21H19N3O3/c25-21(18-9-11-20(12-10-18)24(26)27)23(16-19-8-4-5-14-22-19)15-13-17-6-2-1-3-7-17/h1-12,14H,13,15-16H2
InChIKeyCQBFREPEFQHJGG-UHFFFAOYSA-N
XLogP3.87
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
4-fluoro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 121084436
N-(furan-2-ylmethyl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 121084660
2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
CID 66773989
N-[(4-methoxyphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 10938001
2-ethoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 121084459
N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 61242674
N-methyl-4-nitro-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]benzamide
CID 60609216
3-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 131892392
N-ethyl-2-hydroxy-4-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 75504350
N-benzyl-6-fluoro-N-(2-phenylethyl)pyridine-3-carboxamide
CID 113234599
1-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)urea
CID 121084597

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide (CID 121084464) is 4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide is O=C(c1ccc([N+](=O)[O-])cc1)N(CCc1ccccc1)Cc1ccccn1.
What is the InChIKey of 4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is CQBFREPEFQHJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-21(18-9-11-20(12-10-18)24(26)27)23(16-19-8-4-5-14-22-19)15-13-17-6-2-1-3-7-17/h1-12,14H,13,15-16H2.
What are the key properties of 4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide?
4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 361.40 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 121084464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).