N-(azepan-3-yl)-3,5-dihydroxybenzamide

C13H18N2O3 — CID 107704994

IUPACN-(azepan-3-yl)-3,5-dihydroxybenzamide
SMILESO=C(NC1CCCCNC1)c1cc(O)cc(O)c1
InChIInChI=1S/C13H18N2O3/c16-11-5-9(6-12(17)7-11)13(18)15-10-3-1-2-4-14-8-10/h5-7,10,14,16-17H,1-4,8H2,(H,15,18)
InChIKeyGOPIJDNARYXPBN-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.97
Rot. Bonds2

About N-(azepan-3-yl)-3,5-dihydroxybenzamide

N-(azepan-3-yl)-3,5-dihydroxybenzamide (PubChem CID 107704994) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(azepan-3-yl)-3,5-dihydroxybenzamide.

Molecular Properties

Compound NameN-(azepan-3-yl)-3,5-dihydroxybenzamide
PubChem CID107704994
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(azepan-3-yl)-3,5-dihydroxybenzamide
SMILESO=C(NC1CCCCNC1)c1cc(O)cc(O)c1
InChIInChI=1S/C13H18N2O3/c16-11-5-9(6-12(17)7-11)13(18)15-10-3-1-2-4-14-8-10/h5-7,10,14,16-17H,1-4,8H2,(H,15,18)
InChIKeyGOPIJDNARYXPBN-UHFFFAOYSA-N
XLogP0.97
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3,4,5-trifluoro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119429053
N-piperidin-3-ylbenzamide
CID 22017045
4-hydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689032
3,5-dimethoxy-N-piperidin-3-ylbenzamide;hydrochloride
CID 119424226
3-fluoro-5-methyl-N-[(3S)-piperidin-3-yl]benzamide
CID 99618356
N-(azepan-3-yl)-3-bromo-4-fluorobenzamide
CID 114020396
N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 71645364
3,5-dimethoxy-4-methyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119429058
4-amino-N-[(3S)-piperidin-3-yl]benzamide
CID 89225185
3-bromo-N-piperidin-3-ylbenzamide
CID 63321592
N-(azepan-3-yl)-4-(trifluoromethoxy)benzamide
CID 116629081
3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 107728777

Frequently Asked Questions

What is the IUPAC name of N-(azepan-3-yl)-3,5-dihydroxybenzamide?
The IUPAC name of N-(azepan-3-yl)-3,5-dihydroxybenzamide (CID 107704994) is N-(azepan-3-yl)-3,5-dihydroxybenzamide.
What is the SMILES notation for N-(azepan-3-yl)-3,5-dihydroxybenzamide?
The canonical SMILES for N-(azepan-3-yl)-3,5-dihydroxybenzamide is O=C(NC1CCCCNC1)c1cc(O)cc(O)c1.
What is the InChIKey of N-(azepan-3-yl)-3,5-dihydroxybenzamide?
The InChIKey is GOPIJDNARYXPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-11-5-9(6-12(17)7-11)13(18)15-10-3-1-2-4-14-8-10/h5-7,10,14,16-17H,1-4,8H2,(H,15,18).
What are the key properties of N-(azepan-3-yl)-3,5-dihydroxybenzamide?
N-(azepan-3-yl)-3,5-dihydroxybenzamide has a molecular weight of 250.30 g/mol, XLogP of 0.97, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-3-yl)-3,5-dihydroxybenzamide is sourced from PubChem (CID 107704994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).