N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C23H27ClN4O4 — CID 60597261

IUPACN-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NCC(c1ccc(Cl)cc1)N1CCOCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27ClN4O4/c24-19-6-3-17(4-7-19)22(27-11-13-32-14-12-27)16-25-23(29)18-5-8-20(21(15-18)28(30)31)26-9-1-2-10-26/h3-8,15,22H,1-2,9-14,16H2,(H,25,29)
InChIKeyNWEJVUZCPFGMNM-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.65
Rot. Bonds7

About N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 60597261) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID60597261
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC NameN-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NCC(c1ccc(Cl)cc1)N1CCOCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27ClN4O4/c24-19-6-3-17(4-7-19)22(27-11-13-32-14-12-27)16-25-23(29)18-5-8-20(21(15-18)28(30)31)26-9-1-2-10-26/h3-8,15,22H,1-2,9-14,16H2,(H,25,29)
InChIKeyNWEJVUZCPFGMNM-UHFFFAOYSA-N
XLogP3.65
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.65
H-Bond Donors ≤ 51
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
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
4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 8798745
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzamide
CID 7496900
4-chloro-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 16804391
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
N-(2-morpholin-4-yl-2-phenylethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 55574744
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 60596930
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 31085832
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-(4-nitrophenyl)acetamide
CID 60597032

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 60597261) is N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(NCC(c1ccc(Cl)cc1)N1CCOCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is NWEJVUZCPFGMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c24-19-6-3-17(4-7-19)22(27-11-13-32-14-12-27)16-25-23(29)18-5-8-20(21(15-18)28(30)31)26-9-1-2-10-26/h3-8,15,22H,1-2,9-14,16H2,(H,25,29).
What are the key properties of N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 458.95 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 60597261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).