N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide

C21H32N4O4 — CID 55782073

IUPACN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCC1CC(C)CN(CCCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1
InChIInChI=1S/C21H32N4O4/c1-16-12-17(2)15-23(14-16)7-3-6-22-21(26)19-13-18(25(27)28)4-5-20(19)24-8-10-29-11-9-24/h4-5,13,16-17H,3,6-12,14-15H2,1-2H3,(H,22,26)
InChIKeyVIGSPJLOXWFBHS-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.53
Rot. Bonds7

About N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 55782073) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID55782073
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCC1CC(C)CN(CCCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1
InChIInChI=1S/C21H32N4O4/c1-16-12-17(2)15-23(14-16)7-3-6-22-21(26)19-13-18(25(27)28)4-5-20(19)24-8-10-29-11-9-24/h4-5,13,16-17H,3,6-12,14-15H2,1-2H3,(H,22,26)
InChIKeyVIGSPJLOXWFBHS-UHFFFAOYSA-N
XLogP2.53
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 55782073) is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide is CC1CC(C)CN(CCCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1.
What is the InChIKey of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is VIGSPJLOXWFBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-16-12-17(2)15-23(14-16)7-3-6-22-21(26)19-13-18(25(27)28)4-5-20(19)24-8-10-29-11-9-24/h4-5,13,16-17H,3,6-12,14-15H2,1-2H3,(H,22,26).
What are the key properties of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 404.51 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 55782073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).