N-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide

C21H23N5O2 — CID 100623739

IUPACN-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide
SMILESCc1cccc(Oc2ccc(NC(=O)CN3CC[C@H](n4cncn4)C3)cc2)c1
InChIInChI=1S/C21H23N5O2/c1-16-3-2-4-20(11-16)28-19-7-5-17(6-8-19)24-21(27)13-25-10-9-18(12-25)26-15-22-14-23-26/h2-8,11,14-15,18H,9-10,12-13H2,1H3,(H,24,27)/t18-/m0/s1
InChIKeyKDIWMRSUTNPMML-SFHVURJKSA-N
MW377.45 g/mol
LogP3.26
Rot. Bonds6

About N-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide

N-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide (PubChem CID 100623739) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide
PubChem CID100623739
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide
SMILESCc1cccc(Oc2ccc(NC(=O)CN3CC[C@H](n4cncn4)C3)cc2)c1
InChIInChI=1S/C21H23N5O2/c1-16-3-2-4-20(11-16)28-19-7-5-17(6-8-19)24-21(27)13-25-10-9-18(12-25)26-15-22-14-23-26/h2-8,11,14-15,18H,9-10,12-13H2,1H3,(H,24,27)/t18-/m0/s1
InChIKeyKDIWMRSUTNPMML-SFHVURJKSA-N
XLogP3.26
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-phenoxyphenyl)-2-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide
CID 119039409
N-(3,5-dimethylphenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]acetamide
CID 95153262
2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid
CID 166267199
N-(2-methoxyphenyl)-1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidine-4-carboxamide
CID 37178939
N-[4-(3-methylphenoxy)phenyl]-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 42897369
2-(2,5-dimethylpiperazin-1-yl)-N-[4-(3-methylphenoxy)phenyl]acetamide
CID 167910052
1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 16909376
3-cyclopentyl-N-[4-(3-methylphenoxy)phenyl]propanamide
CID 2446291
3-hydroxy-N-[4-(3-methylphenoxy)phenyl]pyrrolidine-1-carboxamide
CID 75502896
2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-[4-(3-methylphenoxy)phenyl]acetamide
CID 55876072
N-(3-methylphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetamide
CID 171327671
N-[4-(3-methylphenoxy)phenyl]-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)acetamide
CID 56539564

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide (CID 100623739) is N-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide is Cc1cccc(Oc2ccc(NC(=O)CN3CC[C@H](n4cncn4)C3)cc2)c1.
What is the InChIKey of N-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is KDIWMRSUTNPMML-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-16-3-2-4-20(11-16)28-19-7-5-17(6-8-19)24-21(27)13-25-10-9-18(12-25)26-15-22-14-23-26/h2-8,11,14-15,18H,9-10,12-13H2,1H3,(H,24,27)/t18-/m0/s1.
What are the key properties of N-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide?
N-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 377.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 100623739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).