4-(4-chloro-3-methoxyphenyl)-1,2,2,7,7-pentamethyl-1,4-diazepane;hydrochloride

C17H28Cl2N2O — CID 67096258

IUPAC4-(4-chloro-3-methoxyphenyl)-1,2,2,7,7-pentamethyl-1,4-diazepane;hydrochloride
SMILESCOc1cc(N2CCC(C)(C)N(C)C(C)(C)C2)ccc1Cl.Cl
InChIInChI=1S/C17H27ClN2O.ClH/c1-16(2)9-10-20(12-17(3,4)19(16)5)13-7-8-14(18)15(11-13)21-6;/h7-8,11H,9-10,12H2,1-6H3;1H
InChIKeyXBONORKUXDJEQU-UHFFFAOYSA-N
MW347.33 g/mol
LogP4.47
Rot. Bonds2

About 4-(4-chloro-3-methoxyphenyl)-1,2,2,7,7-pentamethyl-1,4-diazepane;hydrochloride

4-(4-chloro-3-methoxyphenyl)-1,2,2,7,7-pentamethyl-1,4-diazepane;hydrochloride (PubChem CID 67096258) has the molecular formula C17H28Cl2N2O and a molecular weight of 347.33 g/mol. Its IUPAC name is 4-(4-chloro-3-methoxyphenyl)-1,2,2,7,7-pentamethyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name4-(4-chloro-3-methoxyphenyl)-1,2,2,7,7-pentamethyl-1,4-diazepane;hydrochloride
PubChem CID67096258
Molecular FormulaC17H28Cl2N2O
Molecular Weight347.33 g/mol
Exact Mass346.16
IUPAC Name4-(4-chloro-3-methoxyphenyl)-1,2,2,7,7-pentamethyl-1,4-diazepane;hydrochloride
SMILESCOc1cc(N2CCC(C)(C)N(C)C(C)(C)C2)ccc1Cl.Cl
InChIInChI=1S/C17H27ClN2O.ClH/c1-16(2)9-10-20(12-17(3,4)19(16)5)13-7-8-14(18)15(11-13)21-6;/h7-8,11H,9-10,12H2,1-6H3;1H
InChIKeyXBONORKUXDJEQU-UHFFFAOYSA-N
XLogP4.47
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methoxyphenyl)-1,2,2,7,7-pentamethyl-1,4-diazepane;hydrochloride?
The IUPAC name of 4-(4-chloro-3-methoxyphenyl)-1,2,2,7,7-pentamethyl-1,4-diazepane;hydrochloride (CID 67096258) is 4-(4-chloro-3-methoxyphenyl)-1,2,2,7,7-pentamethyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 4-(4-chloro-3-methoxyphenyl)-1,2,2,7,7-pentamethyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 4-(4-chloro-3-methoxyphenyl)-1,2,2,7,7-pentamethyl-1,4-diazepane;hydrochloride is COc1cc(N2CCC(C)(C)N(C)C(C)(C)C2)ccc1Cl.Cl.
What is the InChIKey of 4-(4-chloro-3-methoxyphenyl)-1,2,2,7,7-pentamethyl-1,4-diazepane;hydrochloride?
The InChIKey is XBONORKUXDJEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O.ClH/c1-16(2)9-10-20(12-17(3,4)19(16)5)13-7-8-14(18)15(11-13)21-6;/h7-8,11H,9-10,12H2,1-6H3;1H.
What are the key properties of 4-(4-chloro-3-methoxyphenyl)-1,2,2,7,7-pentamethyl-1,4-diazepane;hydrochloride?
4-(4-chloro-3-methoxyphenyl)-1,2,2,7,7-pentamethyl-1,4-diazepane;hydrochloride has a molecular weight of 347.33 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methoxyphenyl)-1,2,2,7,7-pentamethyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 67096258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).