4-[[4-(dimethylcarbamoyl)phenyl]-methoxy-phenylmethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

C31H37N3O5 — CID 87343125

IUPAC4-[[4-(dimethylcarbamoyl)phenyl]-methoxy-phenylmethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESCOC(c1ccccc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C31H37N3O5/c1-34(2)30(37)24-16-20-27(21-17-24)31(39-3,25-11-7-6-8-12-25)26-18-14-23(15-19-26)29(36)32-22-10-5-4-9-13-28(35)33-38/h6-8,11-12,14-21,38H,4-5,9-10,13,22H2,1-3H3,(H,32,36)(H,33,35)
InChIKeyOGLBTOPNTDYJOH-UHFFFAOYSA-N
MW531.65 g/mol
LogP4.51
Rot. Bonds13

About 4-[[4-(dimethylcarbamoyl)phenyl]-methoxy-phenylmethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

4-[[4-(dimethylcarbamoyl)phenyl]-methoxy-phenylmethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (PubChem CID 87343125) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 4-[[4-(dimethylcarbamoyl)phenyl]-methoxy-phenylmethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.

Molecular Properties

Compound Name4-[[4-(dimethylcarbamoyl)phenyl]-methoxy-phenylmethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
PubChem CID87343125
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name4-[[4-(dimethylcarbamoyl)phenyl]-methoxy-phenylmethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESCOC(c1ccccc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C31H37N3O5/c1-34(2)30(37)24-16-20-27(21-17-24)31(39-3,25-11-7-6-8-12-25)26-18-14-23(15-19-26)29(36)32-22-10-5-4-9-13-28(35)33-38/h6-8,11-12,14-21,38H,4-5,9-10,13,22H2,1-3H3,(H,32,36)(H,33,35)
InChIKeyOGLBTOPNTDYJOH-UHFFFAOYSA-N
XLogP4.51
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylcarbamoyl)phenyl]-methoxy-phenylmethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The IUPAC name of 4-[[4-(dimethylcarbamoyl)phenyl]-methoxy-phenylmethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (CID 87343125) is 4-[[4-(dimethylcarbamoyl)phenyl]-methoxy-phenylmethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.
What is the SMILES notation for 4-[[4-(dimethylcarbamoyl)phenyl]-methoxy-phenylmethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The canonical SMILES for 4-[[4-(dimethylcarbamoyl)phenyl]-methoxy-phenylmethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is COC(c1ccccc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[[4-(dimethylcarbamoyl)phenyl]-methoxy-phenylmethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The InChIKey is OGLBTOPNTDYJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-34(2)30(37)24-16-20-27(21-17-24)31(39-3,25-11-7-6-8-12-25)26-18-14-23(15-19-26)29(36)32-22-10-5-4-9-13-28(35)33-38/h6-8,11-12,14-21,38H,4-5,9-10,13,22H2,1-3H3,(H,32,36)(H,33,35).
What are the key properties of 4-[[4-(dimethylcarbamoyl)phenyl]-methoxy-phenylmethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
4-[[4-(dimethylcarbamoyl)phenyl]-methoxy-phenylmethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide has a molecular weight of 531.65 g/mol, XLogP of 4.51, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylcarbamoyl)phenyl]-methoxy-phenylmethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is sourced from PubChem (CID 87343125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).