(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride

C18H25Cl2NO4 — CID 162436381

IUPAC(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride
SMILESCc1c(C(=O)O)cc(Cl)c2c1O[C@@](C)(C1CCC(N(C)C)CC1)O2.Cl
InChIInChI=1S/C18H24ClNO4.ClH/c1-10-13(17(21)22)9-14(19)16-15(10)23-18(2,24-16)11-5-7-12(8-6-11)20(3)4;/h9,11-12H,5-8H2,1-4H3,(H,21,22);1H/t11?,12?,18-;/m1./s1
InChIKeyGBNIHBBEFAVBOQ-GVQPTHFKSA-N
MW390.31 g/mol
LogP4.38
Rot. Bonds3

About (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride

(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride (PubChem CID 162436381) has the molecular formula C18H25Cl2NO4 and a molecular weight of 390.31 g/mol. Its IUPAC name is (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride
PubChem CID162436381
Molecular FormulaC18H25Cl2NO4
Molecular Weight390.31 g/mol
Exact Mass389.12
IUPAC Name(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride
SMILESCc1c(C(=O)O)cc(Cl)c2c1O[C@@](C)(C1CCC(N(C)C)CC1)O2.Cl
InChIInChI=1S/C18H24ClNO4.ClH/c1-10-13(17(21)22)9-14(19)16-15(10)23-18(2,24-16)11-5-7-12(8-6-11)20(3)4;/h9,11-12H,5-8H2,1-4H3,(H,21,22);1H/t11?,12?,18-;/m1./s1
InChIKeyGBNIHBBEFAVBOQ-GVQPTHFKSA-N
XLogP4.38
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride?
The IUPAC name of (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride (CID 162436381) is (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride?
The canonical SMILES for (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride is Cc1c(C(=O)O)cc(Cl)c2c1O[C@@](C)(C1CCC(N(C)C)CC1)O2.Cl.
What is the InChIKey of (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride?
The InChIKey is GBNIHBBEFAVBOQ-GVQPTHFKSA-N. The full InChI is InChI=1S/C18H24ClNO4.ClH/c1-10-13(17(21)22)9-14(19)16-15(10)23-18(2,24-16)11-5-7-12(8-6-11)20(3)4;/h9,11-12H,5-8H2,1-4H3,(H,21,22);1H/t11?,12?,18-;/m1./s1.
What are the key properties of (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride?
(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride has a molecular weight of 390.31 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 162436381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).