2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide

C21H24ClN3O4 — CID 16892605

IUPAC2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
SMILESO=C(NCCCCN1CCOC(c2ccccc2)C1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H24ClN3O4/c22-19-9-8-17(25(27)28)14-18(19)21(26)23-10-4-5-11-24-12-13-29-20(15-24)16-6-2-1-3-7-16/h1-3,6-9,14,20H,4-5,10-13,15H2,(H,23,26)
InChIKeyRYHJORYDXWMCRX-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.83
Rot. Bonds8

About 2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide

2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide (PubChem CID 16892605) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
PubChem CID16892605
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
SMILESO=C(NCCCCN1CCOC(c2ccccc2)C1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H24ClN3O4/c22-19-9-8-17(25(27)28)14-18(19)21(26)23-10-4-5-11-24-12-13-29-20(15-24)16-6-2-1-3-7-16/h1-3,6-9,14,20H,4-5,10-13,15H2,(H,23,26)
InChIKeyRYHJORYDXWMCRX-UHFFFAOYSA-N
XLogP3.83
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.83
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
5-bromo-2-chloro-N-[3-(2-phenylmorpholin-4-yl)propyl]benzamide
CID 16892507
4,5-dimethoxy-2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892622
2-chloro-N-[2-[(2S)-2-phenylmorpholin-4-yl]ethyl]benzamide
CID 51866428
4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892657
3-chloro-N-[4-[(2S)-2-phenylmorpholin-4-yl]butyl]benzamide
CID 51866535
3-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892619
2-methoxy-N-[4-[(2R)-2-phenylmorpholin-4-yl]butyl]benzamide
CID 51866530
4-bromo-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892637
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-oxo-N-[3-(2-phenylmorpholin-4-yl)propyl]chromene-3-carboxamide
CID 16892536
N-[4-(2-phenylmorpholin-4-yl)butyl]-4-(trifluoromethyl)benzamide
CID 16892610

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide?
The IUPAC name of 2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide (CID 16892605) is 2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide is O=C(NCCCCN1CCOC(c2ccccc2)C1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide?
The InChIKey is RYHJORYDXWMCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c22-19-9-8-17(25(27)28)14-18(19)21(26)23-10-4-5-11-24-12-13-29-20(15-24)16-6-2-1-3-7-16/h1-3,6-9,14,20H,4-5,10-13,15H2,(H,23,26).
What are the key properties of 2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide?
2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide has a molecular weight of 417.89 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide is sourced from PubChem (CID 16892605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).