2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride

C16H22ClN3O2 — CID 172884192

IUPAC2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride
SMILESCN1CC[C@@H](CC(=O)O)[C@@H](Cc2nc3ccccc3[nH]2)C1.Cl
InChIInChI=1S/C16H21N3O2.ClH/c1-19-7-6-11(9-16(20)21)12(10-19)8-15-17-13-4-2-3-5-14(13)18-15;/h2-5,11-12H,6-10H2,1H3,(H,17,18)(H,20,21);1H/t11-,12-;/m0./s1
InChIKeyHRTDEDNSKHGKTM-FXMYHANSSA-N
MW323.82 g/mol
LogP2.57
Rot. Bonds4

About 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride

2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride (PubChem CID 172884192) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride
PubChem CID172884192
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride
SMILESCN1CC[C@@H](CC(=O)O)[C@@H](Cc2nc3ccccc3[nH]2)C1.Cl
InChIInChI=1S/C16H21N3O2.ClH/c1-19-7-6-11(9-16(20)21)12(10-19)8-15-17-13-4-2-3-5-14(13)18-15;/h2-5,11-12H,6-10H2,1H3,(H,17,18)(H,20,21);1H/t11-,12-;/m0./s1
InChIKeyHRTDEDNSKHGKTM-FXMYHANSSA-N
XLogP2.57
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid
CID 125418732
2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 162799605
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorobenzoyl)piperidin-4-yl]acetic acid
CID 125418739
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride
CID 172884193
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-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
CID 125416876
2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid
CID 21426503
2-[1-benzyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799248
4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67434741
4-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 18378994
2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid
CID 162799921

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride (CID 172884192) is 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride is CN1CC[C@@H](CC(=O)O)[C@@H](Cc2nc3ccccc3[nH]2)C1.Cl.
What is the InChIKey of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride?
The InChIKey is HRTDEDNSKHGKTM-FXMYHANSSA-N. The full InChI is InChI=1S/C16H21N3O2.ClH/c1-19-7-6-11(9-16(20)21)12(10-19)8-15-17-13-4-2-3-5-14(13)18-15;/h2-5,11-12H,6-10H2,1H3,(H,17,18)(H,20,21);1H/t11-,12-;/m0./s1.
What are the key properties of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride?
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride has a molecular weight of 323.82 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride is sourced from PubChem (CID 172884192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).