N-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide

C14H20N2O3 — CID 107172531

IUPACN-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide
SMILESCN(C(=O)c1cccc(O)c1O)C1CCCNCC1
InChIInChI=1S/C14H20N2O3/c1-16(10-4-3-8-15-9-7-10)14(19)11-5-2-6-12(17)13(11)18/h2,5-6,10,15,17-18H,3-4,7-9H2,1H3
InChIKeyCOIAOYZMIYGSAJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.31
Rot. Bonds2

About N-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide

N-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide (PubChem CID 107172531) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide
PubChem CID107172531
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide
SMILESCN(C(=O)c1cccc(O)c1O)C1CCCNCC1
InChIInChI=1S/C14H20N2O3/c1-16(10-4-3-8-15-9-7-10)14(19)11-5-2-6-12(17)13(11)18/h2,5-6,10,15,17-18H,3-4,7-9H2,1H3
InChIKeyCOIAOYZMIYGSAJ-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)-2-chloro-N-methylbenzamide
CID 104974708
N-(azepan-4-yl)-3-bromo-N,2-dimethylbenzamide
CID 104974738
N-(azepan-4-yl)-5-chloro-2-hydroxy-N-methylbenzamide
CID 107172538
N-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide
CID 107172411
N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide
CID 107728861
N-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide
CID 104974736
3-hydroxy-N,2-dimethyl-N-pyrrolidin-3-ylbenzamide
CID 82829855
2,3-difluoro-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119444296
3-N-(azepan-4-yl)-3-N-methylbenzene-1,3-dicarboxamide
CID 104974741
3-amino-N-cyclohexyl-2-hydroxy-N-methylbenzamide
CID 58736495
2-hydroxy-3-methoxy-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 55026964
2-methoxy-N-methyl-N-piperidin-4-ylbenzamide
CID 43602173

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide?
The IUPAC name of N-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide (CID 107172531) is N-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide.
What is the SMILES notation for N-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide?
The canonical SMILES for N-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide is CN(C(=O)c1cccc(O)c1O)C1CCCNCC1.
What is the InChIKey of N-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide?
The InChIKey is COIAOYZMIYGSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-16(10-4-3-8-15-9-7-10)14(19)11-5-2-6-12(17)13(11)18/h2,5-6,10,15,17-18H,3-4,7-9H2,1H3.
What are the key properties of N-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide?
N-(azepan-4-yl)-2,3-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)-2,3-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 107172531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).