2-[2,2-dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid

C18H24N4O2 — CID 167985841

IUPAC2-[2,2-dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid
SMILESCc1cc(CNC2CC(CC(=O)O)C2(C)C)ccc1-n1cncn1
InChIInChI=1S/C18H24N4O2/c1-12-6-13(4-5-15(12)22-11-19-10-21-22)9-20-16-7-14(8-17(23)24)18(16,2)3/h4-6,10-11,14,16,20H,7-9H2,1-3H3,(H,23,24)
InChIKeyUBHGHZACNBBAOC-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.55
Rot. Bonds6

About 2-[2,2-dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid

2-[2,2-dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid (PubChem CID 167985841) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[2,2-dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[2,2-dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid
PubChem CID167985841
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name2-[2,2-dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid
SMILESCc1cc(CNC2CC(CC(=O)O)C2(C)C)ccc1-n1cncn1
InChIInChI=1S/C18H24N4O2/c1-12-6-13(4-5-15(12)22-11-19-10-21-22)9-20-16-7-14(8-17(23)24)18(16,2)3/h4-6,10-11,14,16,20H,7-9H2,1-3H3,(H,23,24)
InChIKeyUBHGHZACNBBAOC-UHFFFAOYSA-N
XLogP2.55
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid?
The IUPAC name of 2-[2,2-dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid (CID 167985841) is 2-[2,2-dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[2,2-dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[2,2-dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid is Cc1cc(CNC2CC(CC(=O)O)C2(C)C)ccc1-n1cncn1.
What is the InChIKey of 2-[2,2-dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid?
The InChIKey is UBHGHZACNBBAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12-6-13(4-5-15(12)22-11-19-10-21-22)9-20-16-7-14(8-17(23)24)18(16,2)3/h4-6,10-11,14,16,20H,7-9H2,1-3H3,(H,23,24).
What are the key properties of 2-[2,2-dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid?
2-[2,2-dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid has a molecular weight of 328.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid is sourced from PubChem (CID 167985841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).