N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride

C16H23Cl3N2O3 — CID 66976519

IUPACN-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride
SMILESCC(C)(O)C(=O)NCC1OCCNCC1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C16H22Cl2N2O3.ClH/c1-16(2,22)15(21)20-9-14-11(8-19-5-6-23-14)10-3-4-12(17)13(18)7-10;/h3-4,7,11,14,19,22H,5-6,8-9H2,1-2H3,(H,20,21);1H
InChIKeyNUKLMHSZWAOIRL-UHFFFAOYSA-N
MW397.73 g/mol
LogP2.37
Rot. Bonds4

About N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride

N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride (PubChem CID 66976519) has the molecular formula C16H23Cl3N2O3 and a molecular weight of 397.73 g/mol. Its IUPAC name is N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride
PubChem CID66976519
Molecular FormulaC16H23Cl3N2O3
Molecular Weight397.73 g/mol
Exact Mass396.08
IUPAC NameN-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride
SMILESCC(C)(O)C(=O)NCC1OCCNCC1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C16H22Cl2N2O3.ClH/c1-16(2,22)15(21)20-9-14-11(8-19-5-6-23-14)10-3-4-12(17)13(18)7-10;/h3-4,7,11,14,19,22H,5-6,8-9H2,1-2H3,(H,20,21);1H
InChIKeyNUKLMHSZWAOIRL-UHFFFAOYSA-N
XLogP2.37
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.73
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride?
The IUPAC name of N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride (CID 66976519) is N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride.
What is the SMILES notation for N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride?
The canonical SMILES for N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride is CC(C)(O)C(=O)NCC1OCCNCC1c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride?
The InChIKey is NUKLMHSZWAOIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O3.ClH/c1-16(2,22)15(21)20-9-14-11(8-19-5-6-23-14)10-3-4-12(17)13(18)7-10;/h3-4,7,11,14,19,22H,5-6,8-9H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride?
N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride has a molecular weight of 397.73 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 66976519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).