[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium

C22H25N2O2S+ — CID 8864787

IUPAC[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCc1cccc(OCCNC(=O)C[NH2+][C@@H](c2ccccc2)c2cccs2)c1
InChIInChI=1S/C22H24N2O2S/c1-17-7-5-10-19(15-17)26-13-12-23-21(25)16-24-22(20-11-6-14-27-20)18-8-3-2-4-9-18/h2-11,14-15,22,24H,12-13,16H2,1H3,(H,23,25)/p+1/t22-/m0/s1
InChIKeyUWUWCOAKGPTWAY-QFIPXVFZSA-O
MW381.52 g/mol
LogP2.90
Rot. Bonds9

About [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium

[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 8864787) has the molecular formula C22H25N2O2S+ and a molecular weight of 381.52 g/mol. Its IUPAC name is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID8864787
Molecular FormulaC22H25N2O2S+
Molecular Weight381.52 g/mol
Exact Mass381.16
IUPAC Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCc1cccc(OCCNC(=O)C[NH2+][C@@H](c2ccccc2)c2cccs2)c1
InChIInChI=1S/C22H24N2O2S/c1-17-7-5-10-19(15-17)26-13-12-23-21(25)16-24-22(20-11-6-14-27-20)18-8-3-2-4-9-18/h2-11,14-15,22,24H,12-13,16H2,1H3,(H,23,25)/p+1/t22-/m0/s1
InChIKeyUWUWCOAKGPTWAY-QFIPXVFZSA-O
XLogP2.90
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methylphenoxy)ethyl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8868659
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865900
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8867151
3-acetamido-N-[3-(3-methylphenoxy)propyl]-3-thiophen-2-ylpropanamide
CID 46690393
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867098
1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea
CID 36974850
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862534
N-[2-(3-methylphenoxy)ethyl]-2-(thiophene-2-carbonyl)benzamide
CID 9489216
[2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051720
2-[2-(3-methylphenoxy)ethylamino]-1-thiophen-2-ylethanol
CID 55012484
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
N-[2-(3-methylphenoxy)ethyl]-2-(propan-2-ylamino)acetamide
CID 54940324

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium (CID 8864787) is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium is Cc1cccc(OCCNC(=O)C[NH2+][C@@H](c2ccccc2)c2cccs2)c1.
What is the InChIKey of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is UWUWCOAKGPTWAY-QFIPXVFZSA-O. The full InChI is InChI=1S/C22H24N2O2S/c1-17-7-5-10-19(15-17)26-13-12-23-21(25)16-24-22(20-11-6-14-27-20)18-8-3-2-4-9-18/h2-11,14-15,22,24H,12-13,16H2,1H3,(H,23,25)/p+1/t22-/m0/s1.
What are the key properties of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 381.52 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 8864787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).