N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide

C20H30N4O3 — CID 55961980

IUPACN-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESCC1CC(C)CN(CCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)C1
InChIInChI=1S/C20H30N4O3/c1-15-11-16(2)14-22(13-15)10-7-21-20(25)18-12-17(24(26)27)5-6-19(18)23-8-3-4-9-23/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3,(H,21,25)
InChIKeyNNOYZNDKAVIVAG-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.90
Rot. Bonds6

About N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide

N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide (PubChem CID 55961980) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
PubChem CID55961980
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC NameN-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESCC1CC(C)CN(CCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)C1
InChIInChI=1S/C20H30N4O3/c1-15-11-16(2)14-22(13-15)10-7-21-20(25)18-12-17(24(26)27)5-6-19(18)23-8-3-4-9-23/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3,(H,21,25)
InChIKeyNNOYZNDKAVIVAG-UHFFFAOYSA-N
XLogP2.90
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55782073
2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 26244501
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
5-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-piperidin-1-ylbenzamide
CID 29203003
N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109
5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55948412
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51525726
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
5-nitro-2-piperidin-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 26313236
5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 55466291
5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 55337765

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide (CID 55961980) is N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide is CC1CC(C)CN(CCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)C1.
What is the InChIKey of N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
The InChIKey is NNOYZNDKAVIVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-15-11-16(2)14-22(13-15)10-7-21-20(25)18-12-17(24(26)27)5-6-19(18)23-8-3-4-9-23/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide has a molecular weight of 374.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 55961980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).