3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid

C18H26N4O3 — CID 175838679

IUPAC3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc2c1nnn2CCN1CCC(CO)CC1
InChIInChI=1S/C18H26N4O3/c1-13-15(3-5-17(24)25)2-4-16-18(13)19-20-22(16)11-10-21-8-6-14(12-23)7-9-21/h2,4,14,23H,3,5-12H2,1H3,(H,24,25)
InChIKeyHXOZPGXVVMAMNO-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.46
Rot. Bonds7

About 3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid

3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid (PubChem CID 175838679) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid
PubChem CID175838679
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc2c1nnn2CCN1CCC(CO)CC1
InChIInChI=1S/C18H26N4O3/c1-13-15(3-5-17(24)25)2-4-16-18(13)19-20-22(16)11-10-21-8-6-14(12-23)7-9-21/h2,4,14,23H,3,5-12H2,1H3,(H,24,25)
InChIKeyHXOZPGXVVMAMNO-UHFFFAOYSA-N
XLogP1.46
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid (CID 175838679) is 3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid is Cc1c(CCC(=O)O)ccc2c1nnn2CCN1CCC(CO)CC1.
What is the InChIKey of 3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid?
The InChIKey is HXOZPGXVVMAMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-13-15(3-5-17(24)25)2-4-16-18(13)19-20-22(16)11-10-21-8-6-14(12-23)7-9-21/h2,4,14,23H,3,5-12H2,1H3,(H,24,25).
What are the key properties of 3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid?
3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid has a molecular weight of 346.43 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid is sourced from PubChem (CID 175838679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).