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

C27H31N3O4 — CID 87356069

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-4-(hydroxy-phenyl-pyridin-4-ylmethyl)-N-methylbenzamide
SMILESCN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccccc2)c2ccncc2)cc1
InChIInChI=1S/C27H31N3O4/c1-30(20-8-3-2-7-11-25(31)29-34)26(32)21-12-14-23(15-13-21)27(33,22-9-5-4-6-10-22)24-16-18-28-19-17-24/h4-6,9-10,12-19,33-34H,2-3,7-8,11,20H2,1H3,(H,29,31)
InChIKeyGFWYOUNFPDVACC-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.89
Rot. Bonds11

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

N-[7-(hydroxyamino)-7-oxoheptyl]-4-(hydroxy-phenyl-pyridin-4-ylmethyl)-N-methylbenzamide (PubChem CID 87356069) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-4-(hydroxy-phenyl-pyridin-4-ylmethyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-(hydroxy-phenyl-pyridin-4-ylmethyl)-N-methylbenzamide
PubChem CID87356069
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-(hydroxy-phenyl-pyridin-4-ylmethyl)-N-methylbenzamide
SMILESCN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccccc2)c2ccncc2)cc1
InChIInChI=1S/C27H31N3O4/c1-30(20-8-3-2-7-11-25(31)29-34)26(32)21-12-14-23(15-13-21)27(33,22-9-5-4-6-10-22)24-16-18-28-19-17-24/h4-6,9-10,12-19,33-34H,2-3,7-8,11,20H2,1H3,(H,29,31)
InChIKeyGFWYOUNFPDVACC-UHFFFAOYSA-N
XLogP3.89
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.89
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(hydroxy-phenyl-pyridin-4-ylmethyl)-N-methylbenzamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(hydroxy-phenyl-pyridin-4-ylmethyl)-N-methylbenzamide (CID 87356069) is N-[7-(hydroxyamino)-7-oxoheptyl]-4-(hydroxy-phenyl-pyridin-4-ylmethyl)-N-methylbenzamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-4-(hydroxy-phenyl-pyridin-4-ylmethyl)-N-methylbenzamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-4-(hydroxy-phenyl-pyridin-4-ylmethyl)-N-methylbenzamide is CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccccc2)c2ccncc2)cc1.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(hydroxy-phenyl-pyridin-4-ylmethyl)-N-methylbenzamide?
The InChIKey is GFWYOUNFPDVACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-30(20-8-3-2-7-11-25(31)29-34)26(32)21-12-14-23(15-13-21)27(33,22-9-5-4-6-10-22)24-16-18-28-19-17-24/h4-6,9-10,12-19,33-34H,2-3,7-8,11,20H2,1H3,(H,29,31).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(hydroxy-phenyl-pyridin-4-ylmethyl)-N-methylbenzamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(hydroxy-phenyl-pyridin-4-ylmethyl)-N-methylbenzamide has a molecular weight of 461.56 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-4-(hydroxy-phenyl-pyridin-4-ylmethyl)-N-methylbenzamide is sourced from PubChem (CID 87356069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).