5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide

C23H29N3O3 — CID 86943591

IUPAC5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide
SMILESCC(=O)Nc1ccc(O)c(C(=O)NCc2ccccc2CN2CCCCCC2)c1
InChIInChI=1S/C23H29N3O3/c1-17(27)25-20-10-11-22(28)21(14-20)23(29)24-15-18-8-4-5-9-19(18)16-26-12-6-2-3-7-13-26/h4-5,8-11,14,28H,2-3,6-7,12-13,15-16H2,1H3,(H,24,29)(H,25,27)
InChIKeyZXTCIZWPGSXDJA-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.66
Rot. Bonds6

About 5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide

5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide (PubChem CID 86943591) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide
PubChem CID86943591
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide
SMILESCC(=O)Nc1ccc(O)c(C(=O)NCc2ccccc2CN2CCCCCC2)c1
InChIInChI=1S/C23H29N3O3/c1-17(27)25-20-10-11-22(28)21(14-20)23(29)24-15-18-8-4-5-9-19(18)16-26-12-6-2-3-7-13-26/h4-5,8-11,14,28H,2-3,6-7,12-13,15-16H2,1H3,(H,24,29)(H,25,27)
InChIKeyZXTCIZWPGSXDJA-UHFFFAOYSA-N
XLogP3.66
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-hydroxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 35979072
N-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 12883574
5-acetamido-2-fluoro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 60567676
2,5-dimethyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]thiophene-3-carboxamide
CID 24551030
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]naphthalene-1-carboxamide
CID 31644651
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 55650150
4-(methanesulfonamido)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 42121264
3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17499796
N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)-4-hydroxyphenyl]acetamide
CID 47070781
ethyl N-[3-[[2-(piperidin-1-ylmethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 9069273
2-(4-acetamidophenyl)-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]acetamide
CID 51947424
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17441908

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide?
The IUPAC name of 5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide (CID 86943591) is 5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide.
What is the SMILES notation for 5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide?
The canonical SMILES for 5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide is CC(=O)Nc1ccc(O)c(C(=O)NCc2ccccc2CN2CCCCCC2)c1.
What is the InChIKey of 5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide?
The InChIKey is ZXTCIZWPGSXDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17(27)25-20-10-11-22(28)21(14-20)23(29)24-15-18-8-4-5-9-19(18)16-26-12-6-2-3-7-13-26/h4-5,8-11,14,28H,2-3,6-7,12-13,15-16H2,1H3,(H,24,29)(H,25,27).
What are the key properties of 5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide?
5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide has a molecular weight of 395.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide is sourced from PubChem (CID 86943591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).