N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide

C14H20N2O3 — CID 107728861

IUPACN-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide
SMILESCN(C(=O)c1ccc(O)c(O)c1)C1CCCNCC1
InChIInChI=1S/C14H20N2O3/c1-16(11-3-2-7-15-8-6-11)14(19)10-4-5-12(17)13(18)9-10/h4-5,9,11,15,17-18H,2-3,6-8H2,1H3
InChIKeyJGCGQQWLTBHSHH-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.31
Rot. Bonds2

About N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide

N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide (PubChem CID 107728861) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide
PubChem CID107728861
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide
SMILESCN(C(=O)c1ccc(O)c(O)c1)C1CCCNCC1
InChIInChI=1S/C14H20N2O3/c1-16(11-3-2-7-15-8-6-11)14(19)10-4-5-12(17)13(18)9-10/h4-5,9,11,15,17-18H,2-3,6-8H2,1H3
InChIKeyJGCGQQWLTBHSHH-UHFFFAOYSA-N
XLogP1.31
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.31
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

N-(azepan-4-yl)-4-bromo-N-methylbenzamide
CID 104974446
N-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide
CID 104974458
3-N-(azepan-4-yl)-3-N-methylbenzene-1,3-dicarboxamide
CID 104974741
N-(azepan-4-yl)-5-chloro-2-hydroxy-N-methylbenzamide
CID 107172538
3-chloro-4-hydroxy-N-methyl-N-piperidin-3-ylbenzamide
CID 63644238
N-(azepan-4-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 107172564
3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide
CID 103957367
3,4-dihydroxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 103955316
N-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide
CID 107172531
N-methyl-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
CID 12641855
N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride
CID 119443523
3-chloro-N-cycloheptyl-4-hydroxy-N-methylbenzamide
CID 43409239

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide?
The IUPAC name of N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide (CID 107728861) is N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide.
What is the SMILES notation for N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide?
The canonical SMILES for N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide is CN(C(=O)c1ccc(O)c(O)c1)C1CCCNCC1.
What is the InChIKey of N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide?
The InChIKey is JGCGQQWLTBHSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-16(11-3-2-7-15-8-6-11)14(19)10-4-5-12(17)13(18)9-10/h4-5,9,11,15,17-18H,2-3,6-8H2,1H3.
What are the key properties of N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide?
N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide has a molecular weight of 264.32 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 107728861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).