N-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide

C21H26N4O5 — CID 2947781

IUPACN-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H26N4O5/c1-29-18-6-4-17(5-7-18)23-21(26)16-3-8-19(20(15-16)25(27)28)22-9-2-10-24-11-13-30-14-12-24/h3-8,15,22H,2,9-14H2,1H3,(H,23,26)
InChIKeyIUTKXAVITFYAKK-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.99
Rot. Bonds9

About N-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide

N-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide (PubChem CID 2947781) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide
PubChem CID2947781
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC NameN-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H26N4O5/c1-29-18-6-4-17(5-7-18)23-21(26)16-3-8-19(20(15-16)25(27)28)22-9-2-10-24-11-13-30-14-12-24/h3-8,15,22H,2,9-14H2,1H3,(H,23,26)
InChIKeyIUTKXAVITFYAKK-UHFFFAOYSA-N
XLogP2.99
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide?
The IUPAC name of N-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide (CID 2947781) is N-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide is COc1ccc(NC(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide?
The InChIKey is IUTKXAVITFYAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-29-18-6-4-17(5-7-18)23-21(26)16-3-8-19(20(15-16)25(27)28)22-9-2-10-24-11-13-30-14-12-24/h3-8,15,22H,2,9-14H2,1H3,(H,23,26).
What are the key properties of N-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide?
N-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide has a molecular weight of 414.46 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide is sourced from PubChem (CID 2947781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).