4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide

C22H25FN4O4 — CID 31085832

IUPAC4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
SMILESO=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25FN4O4/c23-17-4-1-15(2-5-17)21(26-9-11-31-12-10-26)14-24-22(28)16-3-8-19(25-18-6-7-18)20(13-16)27(29)30/h1-5,8,13,18,21,25H,6-7,9-12,14H2,(H,24,28)/t21-/m0/s1
InChIKeyDXRBOXLCQXGKON-NRFANRHFSA-N
MW428.46 g/mol
LogP3.11
Rot. Bonds8

About 4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide

4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide (PubChem CID 31085832) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
PubChem CID31085832
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
SMILESO=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25FN4O4/c23-17-4-1-15(2-5-17)21(26-9-11-31-12-10-26)14-24-22(28)16-3-8-19(25-18-6-7-18)20(13-16)27(29)30/h1-5,8,13,18,21,25H,6-7,9-12,14H2,(H,24,28)/t21-/m0/s1
InChIKeyDXRBOXLCQXGKON-NRFANRHFSA-N
XLogP3.11
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30878238
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 18589031
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 30834711
4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide
CID 55574889
4-amino-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide
CID 46578636
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzamide
CID 7496900
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-nitrophenyl)acetamide
CID 31205189
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 60597261
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 4846073
4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 25414595

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide (CID 31085832) is 4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide is O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide?
The InChIKey is DXRBOXLCQXGKON-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25FN4O4/c23-17-4-1-15(2-5-17)21(26-9-11-31-12-10-26)14-24-22(28)16-3-8-19(25-18-6-7-18)20(13-16)27(29)30/h1-5,8,13,18,21,25H,6-7,9-12,14H2,(H,24,28)/t21-/m0/s1.
What are the key properties of 4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide?
4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide has a molecular weight of 428.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide is sourced from PubChem (CID 31085832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).