N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide

C22H22N2O3 — CID 69058832

IUPACN-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2cccc3c([N+](=O)[O-])cccc23)cc1
InChIInChI=1S/C22H22N2O3/c1-22(2,3)16-12-10-15(11-13-16)14-23-21(25)19-8-4-7-18-17(19)6-5-9-20(18)24(26)27/h4-13H,14H2,1-3H3,(H,23,25)
InChIKeyWQRJVHATXIWCCO-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.98
Rot. Bonds4

About N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide

N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide (PubChem CID 69058832) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide
PubChem CID69058832
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2cccc3c([N+](=O)[O-])cccc23)cc1
InChIInChI=1S/C22H22N2O3/c1-22(2,3)16-12-10-15(11-13-16)14-23-21(25)19-8-4-7-18-17(19)6-5-9-20(18)24(26)27/h4-13H,14H2,1-3H3,(H,23,25)
InChIKeyWQRJVHATXIWCCO-UHFFFAOYSA-N
XLogP4.98
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-N-[(4-tert-butylphenyl)methyl]naphthalene-1-carboxamide
CID 69058380
2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052911
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 60582772
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
CID 17070151
ethane;2-methoxy-N-methyl-3-nitrobenzamide
CID 143076658
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-nitrobenzamide
CID 15895800
N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide
CID 64991410
5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052978
N-but-3-ynyl-2-ethoxy-3-nitrobenzamide
CID 113386676
2-methyl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 691924
N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide
CID 116649925

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide (CID 69058832) is N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide is CC(C)(C)c1ccc(CNC(=O)c2cccc3c([N+](=O)[O-])cccc23)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide?
The InChIKey is WQRJVHATXIWCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-22(2,3)16-12-10-15(11-13-16)14-23-21(25)19-8-4-7-18-17(19)6-5-9-20(18)24(26)27/h4-13H,14H2,1-3H3,(H,23,25).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide?
N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide is sourced from PubChem (CID 69058832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).