N-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide

C17H24N2O4 — CID 167804588

IUPACN-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCC(=O)N2CCCCCC2)c(O)c1O
InChIInChI=1S/C17H24N2O4/c1-12-6-7-13(16(22)15(12)21)17(23)18-9-8-14(20)19-10-4-2-3-5-11-19/h6-7,21-22H,2-5,8-11H2,1H3,(H,18,23)
InChIKeyOGOOMGHBAZEJQZ-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.93
Rot. Bonds4

About N-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide

N-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide (PubChem CID 167804588) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide
PubChem CID167804588
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC NameN-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCC(=O)N2CCCCCC2)c(O)c1O
InChIInChI=1S/C17H24N2O4/c1-12-6-7-13(16(22)15(12)21)17(23)18-9-8-14(20)19-10-4-2-3-5-11-19/h6-7,21-22H,2-5,8-11H2,1H3,(H,18,23)
InChIKeyOGOOMGHBAZEJQZ-UHFFFAOYSA-N
XLogP1.93
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 8868826
3,4-dichloro-2-hydroxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 56782028
2-iodo-3-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 51118177
2-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107034729
2,5-dihydroxy-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 107723658
5-fluoro-2-hydroxy-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 115681921
2-amino-5-hydroxy-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 107075964
N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 17154515
5-fluoro-2-hydroxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 115673246
2,3-dichloro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 18157050
3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 115904834
4-fluoro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 47250876

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide?
The IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide (CID 167804588) is N-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide?
The canonical SMILES for N-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide is Cc1ccc(C(=O)NCCC(=O)N2CCCCCC2)c(O)c1O.
What is the InChIKey of N-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide?
The InChIKey is OGOOMGHBAZEJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12-6-7-13(16(22)15(12)21)17(23)18-9-8-14(20)19-10-4-2-3-5-11-19/h6-7,21-22H,2-5,8-11H2,1H3,(H,18,23).
What are the key properties of N-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide?
N-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide has a molecular weight of 320.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide is sourced from PubChem (CID 167804588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).