N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide

C21H25N3O4 — CID 52719706

IUPACN-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide
SMILESCCCCOc1ccc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C21H25N3O4/c1-3-4-11-28-17-8-10-18(14(2)12-17)23-21(25)15-5-9-19(22-16-6-7-16)20(13-15)24(26)27/h5,8-10,12-13,16,22H,3-4,6-7,11H2,1-2H3,(H,23,25)
InChIKeyPAVDMKCWUMSYDG-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.91
Rot. Bonds9

About N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide

N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide (PubChem CID 52719706) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide
PubChem CID52719706
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide
SMILESCCCCOc1ccc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C21H25N3O4/c1-3-4-11-28-17-8-10-18(14(2)12-17)23-21(25)15-5-9-19(22-16-6-7-16)20(13-15)24(26)27/h5,8-10,12-13,16,22H,3-4,6-7,11H2,1-2H3,(H,23,25)
InChIKeyPAVDMKCWUMSYDG-UHFFFAOYSA-N
XLogP4.91
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropylamino)-N'-(4-ethoxybenzoyl)-3-nitrobenzohydrazide
CID 9160811
4-butoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4936149
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 24533644
4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
CID 9147384
4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
CID 42988195
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-butoxy-N-(5-chloro-2-methyl-4-nitrophenyl)benzamide
CID 17102214
4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994620
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4951178
4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8961424

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide?
The IUPAC name of N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide (CID 52719706) is N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide?
The canonical SMILES for N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide is CCCCOc1ccc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide?
The InChIKey is PAVDMKCWUMSYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-4-11-28-17-8-10-18(14(2)12-17)23-21(25)15-5-9-19(22-16-6-7-16)20(13-15)24(26)27/h5,8-10,12-13,16,22H,3-4,6-7,11H2,1-2H3,(H,23,25).
What are the key properties of N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide?
N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide has a molecular weight of 383.45 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide is sourced from PubChem (CID 52719706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).