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

C19H23ClN4O4 — CID 18778074

IUPACN-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide chloride
SMILESCC(C)(C)NC(=O)NC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1.[Cl-]
InChIInChI=1S/C19H22N4O4.ClH/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);1H
InChIKeyHDWOYAMQPLHCJD-UHFFFAOYSA-N
MW406.87 g/mol
LogP-0.90
Rot. Bonds5

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

N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide chloride (PubChem CID 18778074) has the molecular formula C19H23ClN4O4 and a molecular weight of 406.87 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide chloride.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide chloride
PubChem CID18778074
Molecular FormulaC19H23ClN4O4
Molecular Weight406.87 g/mol
Exact Mass406.14
IUPAC NameN-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide chloride
SMILESCC(C)(C)NC(=O)NC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1.[Cl-]
InChIInChI=1S/C19H22N4O4.ClH/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);1H
InChIKeyHDWOYAMQPLHCJD-UHFFFAOYSA-N
XLogP-0.90
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 5-0.90
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 chloride?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide chloride (CID 18778074) is N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide chloride.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide chloride?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide chloride is CC(C)(C)NC(=O)NC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1.[Cl-].
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide chloride?
The InChIKey is HDWOYAMQPLHCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4.ClH/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);1H.
What are the key properties of N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide chloride?
N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide chloride has a molecular weight of 406.87 g/mol, XLogP of -0.90, 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 chloride is sourced from PubChem (CID 18778074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).