N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide

C15H21N3O4 — CID 47041854

IUPACN-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
SMILESO=C(NCCCCN1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4/c19-15(13-4-3-5-14(12-13)18(20)21)16-6-1-2-7-17-8-10-22-11-9-17/h3-5,12H,1-2,6-11H2,(H,16,19)
InChIKeyRCMNLCBGLYPWFL-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.44
Rot. Bonds7

About N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide

N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide (PubChem CID 47041854) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
PubChem CID47041854
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC NameN-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
SMILESO=C(NCCCCN1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4/c19-15(13-4-3-5-14(12-13)18(20)21)16-6-1-2-7-17-8-10-22-11-9-17/h3-5,12H,1-2,6-11H2,(H,16,19)
InChIKeyRCMNLCBGLYPWFL-UHFFFAOYSA-N
XLogP1.44
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide
CID 111429688
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-(2-morpholin-4-ylethyl)-3-(4-nitrophenoxy)benzamide
CID 66745649
3-hydroxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43236314
N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
CID 3111269
3-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 669179
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51525726
N-morpholin-4-yl-3-nitrobenzamide
CID 871425
methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate
CID 108786662
3-acetamido-N-(3-morpholin-4-ylpropyl)benzamide
CID 51162231
3-bromo-N-(2-morpholin-4-ylethyl)benzamide
CID 669309
N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]-3-nitrobenzamide
CID 16611977

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide?
The IUPAC name of N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide (CID 47041854) is N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide.
What is the SMILES notation for N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide?
The canonical SMILES for N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide is O=C(NCCCCN1CCOCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide?
The InChIKey is RCMNLCBGLYPWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c19-15(13-4-3-5-14(12-13)18(20)21)16-6-1-2-7-17-8-10-22-11-9-17/h3-5,12H,1-2,6-11H2,(H,16,19).
What are the key properties of N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide?
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide has a molecular weight of 307.35 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide is sourced from PubChem (CID 47041854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).