4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide

C22H27N3O4 — CID 16892657

IUPAC4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
SMILESCc1ccc(C(=O)NCCCCN2CCOC(c3ccccc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O4/c1-17-9-10-19(15-20(17)25(27)28)22(26)23-11-5-6-12-24-13-14-29-21(16-24)18-7-3-2-4-8-18/h2-4,7-10,15,21H,5-6,11-14,16H2,1H3,(H,23,26)
InChIKeyUKUDYYIKYSESTL-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.49
Rot. Bonds8

About 4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide

4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide (PubChem CID 16892657) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
PubChem CID16892657
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
SMILESCc1ccc(C(=O)NCCCCN2CCOC(c3ccccc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O4/c1-17-9-10-19(15-20(17)25(27)28)22(26)23-11-5-6-12-24-13-14-29-21(16-24)18-7-3-2-4-8-18/h2-4,7-10,15,21H,5-6,11-14,16H2,1H3,(H,23,26)
InChIKeyUKUDYYIKYSESTL-UHFFFAOYSA-N
XLogP3.49
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.49
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

2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892632
4,5-dimethoxy-2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892622
3-methyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzamide
CID 51866491
3-methyl-N-[3-(2-phenylmorpholin-4-yl)propyl]benzamide
CID 16892568
3-chloro-N-[4-[(2S)-2-phenylmorpholin-4-yl]butyl]benzamide
CID 51866535
4-bromo-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892637
3,4-difluoro-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzamide
CID 27557872
3-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892619
3,4-dimethoxy-N-[3-(2-phenylmorpholin-4-yl)propyl]benzamide
CID 16892558
N-[4-(2-phenylmorpholin-4-yl)butyl]-4-propylbenzamide
CID 16892629
2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892605
4-ethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzamide
CID 30851064

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide (CID 16892657) is 4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide is Cc1ccc(C(=O)NCCCCN2CCOC(c3ccccc3)C2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide?
The InChIKey is UKUDYYIKYSESTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-17-9-10-19(15-20(17)25(27)28)22(26)23-11-5-6-12-24-13-14-29-21(16-24)18-7-3-2-4-8-18/h2-4,7-10,15,21H,5-6,11-14,16H2,1H3,(H,23,26).
What are the key properties of 4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide?
4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide has a molecular weight of 397.48 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide is sourced from PubChem (CID 16892657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).