4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide

C23H21N3O4 — CID 7923542

IUPAC4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
SMILESCc1ccc(Oc2ccc(NC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C23H21N3O4/c1-15-2-9-19(10-3-15)30-20-11-7-18(8-12-20)25-23(27)16-4-13-21(24-17-5-6-17)22(14-16)26(28)29/h2-4,7-14,17,24H,5-6H2,1H3,(H,25,27)
InChIKeyUBRGUVGJFDUOCS-UHFFFAOYSA-N
MW403.44 g/mol
LogP5.52
Rot. Bonds7

About 4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide

4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide (PubChem CID 7923542) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
PubChem CID7923542
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
SMILESCc1ccc(Oc2ccc(NC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C23H21N3O4/c1-15-2-9-19(10-3-15)30-20-11-7-18(8-12-20)25-23(27)16-4-13-21(24-17-5-6-17)22(14-16)26(28)29/h2-4,7-14,17,24H,5-6H2,1H3,(H,25,27)
InChIKeyUBRGUVGJFDUOCS-UHFFFAOYSA-N
XLogP5.52
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8961424
4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
CID 9147384
4-hydrazinyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 62241983
4-(cyclohexylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2948532
3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 120541436
N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 52719706
4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide
CID 60510436
4-(cyclopropylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9151199
4-(cyclopropylamino)-N'-(4-ethoxybenzoyl)-3-nitrobenzohydrazide
CID 9160811
4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994620

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide (CID 7923542) is 4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide is Cc1ccc(Oc2ccc(NC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of 4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide?
The InChIKey is UBRGUVGJFDUOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-15-2-9-19(10-3-15)30-20-11-7-18(8-12-20)25-23(27)16-4-13-21(24-17-5-6-17)22(14-16)26(28)29/h2-4,7-14,17,24H,5-6H2,1H3,(H,25,27).
What are the key properties of 4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide?
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide has a molecular weight of 403.44 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 7923542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).