(2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide

C16H23N5O — CID 97136296

IUPAC(2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
SMILESCc1ccc([C@H](C(=O)NCCCn2cncn2)N(C)C)cc1
InChIInChI=1S/C16H23N5O/c1-13-5-7-14(8-6-13)15(20(2)3)16(22)18-9-4-10-21-12-17-11-19-21/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,18,22)/t15-/m1/s1
InChIKeyKHZHISKWZDOWBH-OAHLLOKOSA-N
MW301.39 g/mol
LogP1.40
Rot. Bonds7

About (2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide

(2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide (PubChem CID 97136296) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
PubChem CID97136296
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name(2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
SMILESCc1ccc([C@H](C(=O)NCCCn2cncn2)N(C)C)cc1
InChIInChI=1S/C16H23N5O/c1-13-5-7-14(8-6-13)15(20(2)3)16(22)18-9-4-10-21-12-17-11-19-21/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,18,22)/t15-/m1/s1
InChIKeyKHZHISKWZDOWBH-OAHLLOKOSA-N
XLogP1.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-N-(3-hydroxypropyl)-2-(4-methylphenyl)acetamide
CID 72902135
(2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 97140521
4-[[(2R)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 97269726
2-(dimethylamino)-N-[3-(2-methyl-6-oxo-1-pyridinyl)propyl]-2-(4-methylphenyl)acetamide
CID 72904212
2-(dimethylamino)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 72844365
(2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-(2-pyrrol-1-ylethyl)acetamide
CID 97126387
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide
CID 97131699
2-(dimethylamino)-N-[(3-ethylimidazol-4-yl)methyl]-2-(4-methylphenyl)acetamide
CID 50955551
2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 91763037
(2R)-2-(dimethylamino)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 97200456
6-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]pyridine-2-carboxamide
CID 51079304
1-methyl-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]pyridine-4-carboxamide
CID 47182500

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide?
The IUPAC name of (2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide (CID 97136296) is (2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide.
What is the SMILES notation for (2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide?
The canonical SMILES for (2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide is Cc1ccc([C@H](C(=O)NCCCn2cncn2)N(C)C)cc1.
What is the InChIKey of (2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide?
The InChIKey is KHZHISKWZDOWBH-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23N5O/c1-13-5-7-14(8-6-13)15(20(2)3)16(22)18-9-4-10-21-12-17-11-19-21/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,18,22)/t15-/m1/s1.
What are the key properties of (2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide?
(2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide has a molecular weight of 301.39 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide is sourced from PubChem (CID 97136296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).