3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid

C20H24N4O3 — CID 175838576

IUPAC3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc2c1nnn2CCN(CCO)c1ccccc1
InChIInChI=1S/C20H24N4O3/c1-15-16(8-10-19(26)27)7-9-18-20(15)21-22-24(18)12-11-23(13-14-25)17-5-3-2-4-6-17/h2-7,9,25H,8,10-14H2,1H3,(H,26,27)
InChIKeyNFJCJZPGUJLVQP-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.26
Rot. Bonds9

About 3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid

3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid (PubChem CID 175838576) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid
PubChem CID175838576
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc2c1nnn2CCN(CCO)c1ccccc1
InChIInChI=1S/C20H24N4O3/c1-15-16(8-10-19(26)27)7-9-18-20(15)21-22-24(18)12-11-23(13-14-25)17-5-3-2-4-6-17/h2-7,9,25H,8,10-14H2,1H3,(H,26,27)
InChIKeyNFJCJZPGUJLVQP-UHFFFAOYSA-N
XLogP2.26
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid (CID 175838576) is 3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid is Cc1c(CCC(=O)O)ccc2c1nnn2CCN(CCO)c1ccccc1.
What is the InChIKey of 3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid?
The InChIKey is NFJCJZPGUJLVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-15-16(8-10-19(26)27)7-9-18-20(15)21-22-24(18)12-11-23(13-14-25)17-5-3-2-4-6-17/h2-7,9,25H,8,10-14H2,1H3,(H,26,27).
What are the key properties of 3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid?
3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid has a molecular weight of 368.44 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid is sourced from PubChem (CID 175838576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).