4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride

C24H29Cl2N3O3 — CID 71184314

IUPAC4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride
SMILESC[C@H]1CN(c2ccc(C(=O)O)cc2)C(=O)N1C1CCC(CN)(c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C24H28ClN3O3.ClH/c1-16-14-27(20-7-5-17(6-8-20)22(29)30)23(31)28(16)21-9-11-24(15-26,12-10-21)18-3-2-4-19(25)13-18;/h2-8,13,16,21H,9-12,14-15,26H2,1H3,(H,29,30);1H/t16-,21?,24?;/m0./s1
InChIKeyCNGJXCJCFNFNEM-HLVKVMSCSA-N
MW478.42 g/mol
LogP4.93
Rot. Bonds5

About 4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride

4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride (PubChem CID 71184314) has the molecular formula C24H29Cl2N3O3 and a molecular weight of 478.42 g/mol. Its IUPAC name is 4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride
PubChem CID71184314
Molecular FormulaC24H29Cl2N3O3
Molecular Weight478.42 g/mol
Exact Mass477.16
IUPAC Name4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride
SMILESC[C@H]1CN(c2ccc(C(=O)O)cc2)C(=O)N1C1CCC(CN)(c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C24H28ClN3O3.ClH/c1-16-14-27(20-7-5-17(6-8-20)22(29)30)23(31)28(16)21-9-11-24(15-26,12-10-21)18-3-2-4-19(25)13-18;/h2-8,13,16,21H,9-12,14-15,26H2,1H3,(H,29,30);1H/t16-,21?,24?;/m0./s1
InChIKeyCNGJXCJCFNFNEM-HLVKVMSCSA-N
XLogP4.93
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride (CID 71184314) is 4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride is C[C@H]1CN(c2ccc(C(=O)O)cc2)C(=O)N1C1CCC(CN)(c2cccc(Cl)c2)CC1.Cl.
What is the InChIKey of 4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride?
The InChIKey is CNGJXCJCFNFNEM-HLVKVMSCSA-N. The full InChI is InChI=1S/C24H28ClN3O3.ClH/c1-16-14-27(20-7-5-17(6-8-20)22(29)30)23(31)28(16)21-9-11-24(15-26,12-10-21)18-3-2-4-19(25)13-18;/h2-8,13,16,21H,9-12,14-15,26H2,1H3,(H,29,30);1H/t16-,21?,24?;/m0./s1.
What are the key properties of 4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride?
4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride has a molecular weight of 478.42 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 71184314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).