5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride

C21H25Cl2N3O3S — CID 71184627

IUPAC5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride
SMILESCl.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ccc(C(=O)O)s3)C2=O)CC1
InChIInChI=1S/C21H24ClN3O3S.ClH/c22-15-3-1-2-14(12-15)21(13-23)8-6-16(7-9-21)24-10-11-25(20(24)28)18-5-4-17(29-18)19(26)27;/h1-5,12,16H,6-11,13,23H2,(H,26,27);1H
InChIKeyZDWUEHYEPLDMCQ-UHFFFAOYSA-N
MW470.42 g/mol
LogP4.60
Rot. Bonds5

About 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride

5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride (PubChem CID 71184627) has the molecular formula C21H25Cl2N3O3S and a molecular weight of 470.42 g/mol. Its IUPAC name is 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride
PubChem CID71184627
Molecular FormulaC21H25Cl2N3O3S
Molecular Weight470.42 g/mol
Exact Mass469.10
IUPAC Name5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride
SMILESCl.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ccc(C(=O)O)s3)C2=O)CC1
InChIInChI=1S/C21H24ClN3O3S.ClH/c22-15-3-1-2-14(12-15)21(13-23)8-6-16(7-9-21)24-10-11-25(20(24)28)18-5-4-17(29-18)19(26)27;/h1-5,12,16H,6-11,13,23H2,(H,26,27);1H
InChIKeyZDWUEHYEPLDMCQ-UHFFFAOYSA-N
XLogP4.60
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride (CID 71184627) is 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride is Cl.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ccc(C(=O)O)s3)C2=O)CC1.
What is the InChIKey of 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride?
The InChIKey is ZDWUEHYEPLDMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S.ClH/c22-15-3-1-2-14(12-15)21(13-23)8-6-16(7-9-21)24-10-11-25(20(24)28)18-5-4-17(29-18)19(26)27;/h1-5,12,16H,6-11,13,23H2,(H,26,27);1H.
What are the key properties of 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride?
5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride has a molecular weight of 470.42 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 71184627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).