2-morpholin-4-yl-5-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide

C21H24N4O4 — CID 2984431

IUPAC2-morpholin-4-yl-5-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H24N4O4/c26-21(22-16-3-5-17(6-4-16)23-9-1-2-10-23)19-15-18(25(27)28)7-8-20(19)24-11-13-29-14-12-24/h3-8,15H,1-2,9-14H2,(H,22,26)
InChIKeyPIIPCHDUYONMSI-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.28
Rot. Bonds5

About 2-morpholin-4-yl-5-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide

2-morpholin-4-yl-5-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 2984431) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name2-morpholin-4-yl-5-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID2984431
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-morpholin-4-yl-5-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H24N4O4/c26-21(22-16-3-5-17(6-4-16)23-9-1-2-10-23)19-15-18(25(27)28)7-8-20(19)24-11-13-29-14-12-24/h3-8,15H,1-2,9-14H2,(H,22,26)
InChIKeyPIIPCHDUYONMSI-UHFFFAOYSA-N
XLogP3.28
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 2-morpholin-4-yl-5-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 2-morpholin-4-yl-5-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide (CID 2984431) is 2-morpholin-4-yl-5-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 2-morpholin-4-yl-5-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 2-morpholin-4-yl-5-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide is O=C(Nc1ccc(N2CCCC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of 2-morpholin-4-yl-5-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is PIIPCHDUYONMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-21(22-16-3-5-17(6-4-16)23-9-1-2-10-23)19-15-18(25(27)28)7-8-20(19)24-11-13-29-14-12-24/h3-8,15H,1-2,9-14H2,(H,22,26).
What are the key properties of 2-morpholin-4-yl-5-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
2-morpholin-4-yl-5-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 396.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-5-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 2984431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).