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

C23H29N3O6 — CID 16892622

IUPAC4,5-dimethoxy-2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
SMILESCOc1cc(C(=O)NCCCCN2CCOC(c3ccccc3)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H29N3O6/c1-30-20-14-18(19(26(28)29)15-21(20)31-2)23(27)24-10-6-7-11-25-12-13-32-22(16-25)17-8-4-3-5-9-17/h3-5,8-9,14-15,22H,6-7,10-13,16H2,1-2H3,(H,24,27)
InChIKeyRGMXSCSIHBZCMV-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.20
Rot. Bonds10

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

4,5-dimethoxy-2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide (PubChem CID 16892622) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
PubChem CID16892622
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name4,5-dimethoxy-2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
SMILESCOc1cc(C(=O)NCCCCN2CCOC(c3ccccc3)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H29N3O6/c1-30-20-14-18(19(26(28)29)15-21(20)31-2)23(27)24-10-6-7-11-25-12-13-32-22(16-25)17-8-4-3-5-9-17/h3-5,8-9,14-15,22H,6-7,10-13,16H2,1-2H3,(H,24,27)
InChIKeyRGMXSCSIHBZCMV-UHFFFAOYSA-N
XLogP3.20
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
2-methoxy-N-[4-[(2R)-2-phenylmorpholin-4-yl]butyl]benzamide
CID 51866530
4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892657
3,4-dimethoxy-N-[3-(2-phenylmorpholin-4-yl)propyl]benzamide
CID 16892558
2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892605
4-methoxy-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzamide
CID 27441296
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55633974
3-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892619
4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638800
3-chloro-N-[4-[(2S)-2-phenylmorpholin-4-yl]butyl]benzamide
CID 51866535
4-ethoxy-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892642
5-bromo-2-chloro-N-[3-(2-phenylmorpholin-4-yl)propyl]benzamide
CID 16892507

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide (CID 16892622) is 4,5-dimethoxy-2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide is COc1cc(C(=O)NCCCCN2CCOC(c3ccccc3)C2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide?
The InChIKey is RGMXSCSIHBZCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-30-20-14-18(19(26(28)29)15-21(20)31-2)23(27)24-10-6-7-11-25-12-13-32-22(16-25)17-8-4-3-5-9-17/h3-5,8-9,14-15,22H,6-7,10-13,16H2,1-2H3,(H,24,27).
What are the key properties of 4,5-dimethoxy-2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide?
4,5-dimethoxy-2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide has a molecular weight of 443.50 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide is sourced from PubChem (CID 16892622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).