[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone

C18H25N5O2 — CID 136559541

IUPAC[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone
SMILESCc1c(NCC(C)(C)C)cccc1C(=O)N1CC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C18H25N5O2/c1-12-13(6-5-7-14(12)19-9-17(2,3)4)16(24)23-10-18(25,11-23)15-8-20-22-21-15/h5-8,19,25H,9-11H2,1-4H3,(H,20,21,22)
InChIKeyKDDITGYNLKKJBX-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.91
Rot. Bonds4

About [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone

[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone (PubChem CID 136559541) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone
PubChem CID136559541
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone
SMILESCc1c(NCC(C)(C)C)cccc1C(=O)N1CC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C18H25N5O2/c1-12-13(6-5-7-14(12)19-9-17(2,3)4)16(24)23-10-18(25,11-23)15-8-20-22-21-15/h5-8,19,25H,9-11H2,1-4H3,(H,20,21,22)
InChIKeyKDDITGYNLKKJBX-UHFFFAOYSA-N
XLogP1.91
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 126772863
[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
CID 138994057
[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone
CID 167986110
[3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone
CID 110006598
[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone
CID 128981886
3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide
CID 75379081
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one
CID 154799653
(2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 129482684
1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 167904925
[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-(1H-indol-6-yl)methanone
CID 128980534
(2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone
CID 167775691
(6-chloroquinolin-8-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 154756968

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone?
The IUPAC name of [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone (CID 136559541) is [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone.
What is the SMILES notation for [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone?
The canonical SMILES for [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone is Cc1c(NCC(C)(C)C)cccc1C(=O)N1CC(O)(c2cn[nH]n2)C1.
What is the InChIKey of [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone?
The InChIKey is KDDITGYNLKKJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12-13(6-5-7-14(12)19-9-17(2,3)4)16(24)23-10-18(25,11-23)15-8-20-22-21-15/h5-8,19,25H,9-11H2,1-4H3,(H,20,21,22).
What are the key properties of [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone?
[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone has a molecular weight of 343.43 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 136559541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).