[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone

C20H29N5O — CID 138994057

IUPAC[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
SMILESCc1nc(C)n(C2CN(C(=O)c3cccc(NCC(C)(C)C)c3C)C2)n1
InChIInChI=1S/C20H29N5O/c1-13-17(8-7-9-18(13)21-12-20(4,5)6)19(26)24-10-16(11-24)25-15(3)22-14(2)23-25/h7-9,16,21H,10-12H2,1-6H3
InChIKeyNHFBQBBBMDMHBP-UHFFFAOYSA-N
MW355.49 g/mol
LogP3.36
Rot. Bonds4

About [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone

[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone (PubChem CID 138994057) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
PubChem CID138994057
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
SMILESCc1nc(C)n(C2CN(C(=O)c3cccc(NCC(C)(C)C)c3C)C2)n1
InChIInChI=1S/C20H29N5O/c1-13-17(8-7-9-18(13)21-12-20(4,5)6)19(26)24-10-16(11-24)25-15(3)22-14(2)23-25/h7-9,16,21H,10-12H2,1-6H3
InChIKeyNHFBQBBBMDMHBP-UHFFFAOYSA-N
XLogP3.36
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1H-inden-4-yl-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
CID 128524883
[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 126772863
(3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
CID 138993897
[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-hydroxy-3-(2H-triazol-4-yl)azetidin-1-yl]methanone
CID 136559541
[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone
CID 138004262
3-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-N-methylbenzamide
CID 95777623
[3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone
CID 110006598
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 95737277
3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide
CID 75379081
[3-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-oxopropyl]urea
CID 95750487
methyl 2-(2,2-dimethylpropylamino)benzoate
CID 61325547
(3,4-dihydroxypyrrolidin-1-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 106669828

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone?
The IUPAC name of [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone (CID 138994057) is [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone.
What is the SMILES notation for [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone?
The canonical SMILES for [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone is Cc1nc(C)n(C2CN(C(=O)c3cccc(NCC(C)(C)C)c3C)C2)n1.
What is the InChIKey of [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone?
The InChIKey is NHFBQBBBMDMHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-13-17(8-7-9-18(13)21-12-20(4,5)6)19(26)24-10-16(11-24)25-15(3)22-14(2)23-25/h7-9,16,21H,10-12H2,1-6H3.
What are the key properties of [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone?
[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone has a molecular weight of 355.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 138994057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).