2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride

C21H32ClN3O3 — CID 146118532

IUPAC2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride
SMILESCOc1cccc2[nH]c(C[C@H]3CN(CC(C)(C)C)CC[C@H]3CC(=O)O)nc12.Cl
InChIInChI=1S/C21H31N3O3.ClH/c1-21(2,3)13-24-9-8-14(11-19(25)26)15(12-24)10-18-22-16-6-5-7-17(27-4)20(16)23-18;/h5-7,14-15H,8-13H2,1-4H3,(H,22,23)(H,25,26);1H/t14-,15-;/m0./s1
InChIKeyRCDLEBAFJAUQNY-YYLIZZNMSA-N
MW409.96 g/mol
LogP3.99
Rot. Bonds6

About 2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride

2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride (PubChem CID 146118532) has the molecular formula C21H32ClN3O3 and a molecular weight of 409.96 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride
PubChem CID146118532
Molecular FormulaC21H32ClN3O3
Molecular Weight409.96 g/mol
Exact Mass409.21
IUPAC Name2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride
SMILESCOc1cccc2[nH]c(C[C@H]3CN(CC(C)(C)C)CC[C@H]3CC(=O)O)nc12.Cl
InChIInChI=1S/C21H31N3O3.ClH/c1-21(2,3)13-24-9-8-14(11-19(25)26)15(12-24)10-18-22-16-6-5-7-17(27-4)20(16)23-18;/h5-7,14-15H,8-13H2,1-4H3,(H,22,23)(H,25,26);1H/t14-,15-;/m0./s1
InChIKeyRCDLEBAFJAUQNY-YYLIZZNMSA-N
XLogP3.99
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[(2-hydroxyphenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162875721
2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125417680
2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid
CID 125417972
2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125416749
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride
CID 172884192
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
CID 125416876
2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125416733
2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 125416975
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 146118487
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 146118493
2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 162799605
2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 163058422

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride (CID 146118532) is 2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride is COc1cccc2[nH]c(C[C@H]3CN(CC(C)(C)C)CC[C@H]3CC(=O)O)nc12.Cl.
What is the InChIKey of 2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride?
The InChIKey is RCDLEBAFJAUQNY-YYLIZZNMSA-N. The full InChI is InChI=1S/C21H31N3O3.ClH/c1-21(2,3)13-24-9-8-14(11-19(25)26)15(12-24)10-18-22-16-6-5-7-17(27-4)20(16)23-18;/h5-7,14-15H,8-13H2,1-4H3,(H,22,23)(H,25,26);1H/t14-,15-;/m0./s1.
What are the key properties of 2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride?
2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride has a molecular weight of 409.96 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride is sourced from PubChem (CID 146118532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).