(2S)-2-methyl-N-[(2R)-2-(4-methylphenoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide

C16H22N4O2 — CID 92557955

IUPAC(2S)-2-methyl-N-[(2R)-2-(4-methylphenoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCc1ccc(O[C@H](C)CNC(=O)[C@@H](C)Cn2cncn2)cc1
InChIInChI=1S/C16H22N4O2/c1-12-4-6-15(7-5-12)22-14(3)8-18-16(21)13(2)9-20-11-17-10-19-20/h4-7,10-11,13-14H,8-9H2,1-3H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyGGKPBEZECNNORQ-UONOGXRCSA-N
MW302.38 g/mol
LogP1.81
Rot. Bonds7

About (2S)-2-methyl-N-[(2R)-2-(4-methylphenoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide

(2S)-2-methyl-N-[(2R)-2-(4-methylphenoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 92557955) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (2S)-2-methyl-N-[(2R)-2-(4-methylphenoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[(2R)-2-(4-methylphenoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID92557955
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(2S)-2-methyl-N-[(2R)-2-(4-methylphenoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCc1ccc(O[C@H](C)CNC(=O)[C@@H](C)Cn2cncn2)cc1
InChIInChI=1S/C16H22N4O2/c1-12-4-6-15(7-5-12)22-14(3)8-18-16(21)13(2)9-20-11-17-10-19-20/h4-7,10-11,13-14H,8-9H2,1-3H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyGGKPBEZECNNORQ-UONOGXRCSA-N
XLogP1.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-methoxyphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 42563469
(2R)-2-methyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 125166639
2-methyl-N-(2-pyridin-4-ylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 131925012
(2R)-2-methyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 125178751
2-amino-N-[2-(4-methylphenoxy)propyl]-2-(4-methylphenyl)acetamide
CID 120667389
(2S)-2-methyl-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 124750666
N-[2-(4-methylphenoxy)propyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 71994353
2-methyl-3-(methylamino)-N-[2-(3-methylphenoxy)propyl]propanamide;hydrochloride
CID 119804933
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 131921625
N-[2-(4-methylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51077253
2-amino-N-[2-(4-methylphenoxy)propyl]pentanamide;hydrochloride
CID 119290513
2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 63810853

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[(2R)-2-(4-methylphenoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-2-methyl-N-[(2R)-2-(4-methylphenoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 92557955) is (2S)-2-methyl-N-[(2R)-2-(4-methylphenoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-2-methyl-N-[(2R)-2-(4-methylphenoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-2-methyl-N-[(2R)-2-(4-methylphenoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide is Cc1ccc(O[C@H](C)CNC(=O)[C@@H](C)Cn2cncn2)cc1.
What is the InChIKey of (2S)-2-methyl-N-[(2R)-2-(4-methylphenoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is GGKPBEZECNNORQ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-12-4-6-15(7-5-12)22-14(3)8-18-16(21)13(2)9-20-11-17-10-19-20/h4-7,10-11,13-14H,8-9H2,1-3H3,(H,18,21)/t13-,14+/m0/s1.
What are the key properties of (2S)-2-methyl-N-[(2R)-2-(4-methylphenoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide?
(2S)-2-methyl-N-[(2R)-2-(4-methylphenoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 302.38 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[(2R)-2-(4-methylphenoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 92557955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).