N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methoxy-phenyl-pyridin-3-ylmethyl)-N-methylbenzamide

C28H33N3O4 — CID 53340423

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-4-(methoxy-phenyl-pyridin-3-ylmethyl)-N-methylbenzamide
SMILESCOC(c1ccccc1)(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)c1cccnc1
InChIInChI=1S/C28H33N3O4/c1-31(20-9-4-3-8-14-26(32)30-34)27(33)22-15-17-24(18-16-22)28(35-2,23-11-6-5-7-12-23)25-13-10-19-29-21-25/h5-7,10-13,15-19,21,34H,3-4,8-9,14,20H2,1-2H3,(H,30,32)
InChIKeyPAWXTJGMTKIYPO-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.55
Rot. Bonds12

About N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methoxy-phenyl-pyridin-3-ylmethyl)-N-methylbenzamide

N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methoxy-phenyl-pyridin-3-ylmethyl)-N-methylbenzamide (PubChem CID 53340423) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methoxy-phenyl-pyridin-3-ylmethyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-(methoxy-phenyl-pyridin-3-ylmethyl)-N-methylbenzamide
PubChem CID53340423
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-(methoxy-phenyl-pyridin-3-ylmethyl)-N-methylbenzamide
SMILESCOC(c1ccccc1)(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)c1cccnc1
InChIInChI=1S/C28H33N3O4/c1-31(20-9-4-3-8-14-26(32)30-34)27(33)22-15-17-24(18-16-22)28(35-2,23-11-6-5-7-12-23)25-13-10-19-29-21-25/h5-7,10-13,15-19,21,34H,3-4,8-9,14,20H2,1-2H3,(H,30,32)
InChIKeyPAWXTJGMTKIYPO-UHFFFAOYSA-N
XLogP4.55
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methoxy-phenyl-pyridin-3-ylmethyl)-N-methylbenzamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methoxy-phenyl-pyridin-3-ylmethyl)-N-methylbenzamide (CID 53340423) is N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methoxy-phenyl-pyridin-3-ylmethyl)-N-methylbenzamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methoxy-phenyl-pyridin-3-ylmethyl)-N-methylbenzamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methoxy-phenyl-pyridin-3-ylmethyl)-N-methylbenzamide is COC(c1ccccc1)(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)c1cccnc1.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methoxy-phenyl-pyridin-3-ylmethyl)-N-methylbenzamide?
The InChIKey is PAWXTJGMTKIYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-31(20-9-4-3-8-14-26(32)30-34)27(33)22-15-17-24(18-16-22)28(35-2,23-11-6-5-7-12-23)25-13-10-19-29-21-25/h5-7,10-13,15-19,21,34H,3-4,8-9,14,20H2,1-2H3,(H,30,32).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methoxy-phenyl-pyridin-3-ylmethyl)-N-methylbenzamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methoxy-phenyl-pyridin-3-ylmethyl)-N-methylbenzamide has a molecular weight of 475.59 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methoxy-phenyl-pyridin-3-ylmethyl)-N-methylbenzamide is sourced from PubChem (CID 53340423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).