N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C20H30N4O4 — CID 55615924

IUPACN-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC1CN(CCCNC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C20H30N4O4/c1-15-13-22(14-16(2)28-15)9-5-8-21-20(25)17-6-7-18(19(12-17)24(26)27)23-10-3-4-11-23/h6-7,12,15-16H,3-5,8-11,13-14H2,1-2H3,(H,21,25)
InChIKeyGVQBGPUQDJCIDY-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.42
Rot. Bonds7

About N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 55615924) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID55615924
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC NameN-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC1CN(CCCNC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C20H30N4O4/c1-15-13-22(14-16(2)28-15)9-5-8-21-20(25)17-6-7-18(19(12-17)24(26)27)23-10-3-4-11-23/h6-7,12,15-16H,3-5,8-11,13-14H2,1-2H3,(H,21,25)
InChIKeyGVQBGPUQDJCIDY-UHFFFAOYSA-N
XLogP2.42
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride
CID 119391857
4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide
CID 55658089
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46410589
4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide
CID 119394209
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25356834
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 18150905
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide
CID 51525429
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638705
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 55615924) is N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is CC1CN(CCCNC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC(C)O1.
What is the InChIKey of N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is GVQBGPUQDJCIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-15-13-22(14-16(2)28-15)9-5-8-21-20(25)17-6-7-18(19(12-17)24(26)27)23-10-3-4-11-23/h6-7,12,15-16H,3-5,8-11,13-14H2,1-2H3,(H,21,25).
What are the key properties of N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 390.48 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 55615924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).