N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C23H28N4O4 — CID 43006687

IUPACN-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NCC1CN(Cc2ccccc2)CCO1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H28N4O4/c28-23(19-8-9-21(22(14-19)27(29)30)26-10-4-5-11-26)24-15-20-17-25(12-13-31-20)16-18-6-2-1-3-7-18/h1-3,6-9,14,20H,4-5,10-13,15-17H2,(H,24,28)
InChIKeyNLIXUEQODVMNRN-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.83
Rot. Bonds7

About N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 43006687) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID43006687
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NCC1CN(Cc2ccccc2)CCO1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H28N4O4/c28-23(19-8-9-21(22(14-19)27(29)30)26-10-4-5-11-26)24-15-20-17-25(12-13-31-20)16-18-6-2-1-3-7-18/h1-3,6-9,14,20H,4-5,10-13,15-17H2,(H,24,28)
InChIKeyNLIXUEQODVMNRN-UHFFFAOYSA-N
XLogP2.83
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.83
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-[[(2R)-4-benzylmorpholin-2-yl]methyl]-4-methoxy-3-nitrobenzamide
CID 31719529
3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 15995929
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46410589
N-[(4-benzylmorpholin-2-yl)methyl]-9-oxofluorene-2-carboxamide
CID 42939286
4-morpholin-4-yl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378817
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-[(4-benzylmorpholin-2-yl)methyl]-4-fluorobenzamide
CID 46522835
3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 46542037
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7408958
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
N-[(4-benzylmorpholin-2-yl)methyl]-2-chloroquinoline-6-carboxamide
CID 55731163
N-[(4-benzylmorpholin-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 42886737

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 43006687) is N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(NCC1CN(Cc2ccccc2)CCO1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is NLIXUEQODVMNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c28-23(19-8-9-21(22(14-19)27(29)30)26-10-4-5-11-26)24-15-20-17-25(12-13-31-20)16-18-6-2-1-3-7-18/h1-3,6-9,14,20H,4-5,10-13,15-17H2,(H,24,28).
What are the key properties of N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 424.50 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 43006687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).