N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide

C19H23N4O4+ — CID 2480168

IUPACN-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide
SMILESCC(C)(C)NC(=O)NC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N4O4/c1-19(2,3)21-18(25)20-17(24)13-22-10-8-15(9-11-22)12-14-4-6-16(7-5-14)23(26)27/h4-11H,12-13H2,1-3H3,(H-,20,21,24,25)/p+1
InChIKeyLZFNGRPKHFGEDR-UHFFFAOYSA-O
MW371.42 g/mol
LogP2.10
Rot. Bonds5

About N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide

N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide (PubChem CID 2480168) has the molecular formula C19H23N4O4+ and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide
PubChem CID2480168
Molecular FormulaC19H23N4O4+
Molecular Weight371.42 g/mol
Exact Mass371.17
IUPAC NameN-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide
SMILESCC(C)(C)NC(=O)NC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N4O4/c1-19(2,3)21-18(25)20-17(24)13-22-10-8-15(9-11-22)12-14-4-6-16(7-5-14)23(26)27/h4-11H,12-13H2,1-3H3,(H-,20,21,24,25)/p+1
InChIKeyLZFNGRPKHFGEDR-UHFFFAOYSA-O
XLogP2.10
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide (CID 2480168) is N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide is CC(C)(C)NC(=O)NC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide?
The InChIKey is LZFNGRPKHFGEDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O4/c1-19(2,3)21-18(25)20-17(24)13-22-10-8-15(9-11-22)12-14-4-6-16(7-5-14)23(26)27/h4-11H,12-13H2,1-3H3,(H-,20,21,24,25)/p+1.
What are the key properties of N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide?
N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide has a molecular weight of 371.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2480168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).