[(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium

C18H25N2O2+ — CID 2481508

IUPAC[(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
SMILESCc1ccc(CC(=O)NC[C@@H](c2ccco2)[NH+](C)C)cc1C
InChIInChI=1S/C18H24N2O2/c1-13-7-8-15(10-14(13)2)11-18(21)19-12-16(20(3)4)17-6-5-9-22-17/h5-10,16H,11-12H2,1-4H3,(H,19,21)/p+1/t16-/m0/s1
InChIKeyXYBVOSAZFBEJTL-INIZCTEOSA-O
MW301.41 g/mol
LogP1.44
Rot. Bonds6

About [(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium

[(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium (PubChem CID 2481508) has the molecular formula C18H25N2O2+ and a molecular weight of 301.41 g/mol. Its IUPAC name is [(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
PubChem CID2481508
Molecular FormulaC18H25N2O2+
Molecular Weight301.41 g/mol
Exact Mass301.19
IUPAC Name[(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
SMILESCc1ccc(CC(=O)NC[C@@H](c2ccco2)[NH+](C)C)cc1C
InChIInChI=1S/C18H24N2O2/c1-13-7-8-15(10-14(13)2)11-18(21)19-12-16(20(3)4)17-6-5-9-22-17/h5-10,16H,11-12H2,1-4H3,(H,19,21)/p+1/t16-/m0/s1
InChIKeyXYBVOSAZFBEJTL-INIZCTEOSA-O
XLogP1.44
TPSA46.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dimethylphenyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
CID 40750980
[(1S)-2-(1-benzofuran-2-carbonylamino)-1-(furan-2-yl)ethyl]-dimethylazanium
CID 7831812
[(1R)-2-[(4-bromobenzoyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 7692858
[(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 8501922
2-(3,4-dimethylphenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]acetamide
CID 18118941
[(1R)-1-(furan-2-yl)-2-[(3-methoxynaphthalene-2-carbonyl)amino]ethyl]-dimethylazanium
CID 7831147
[(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 2450333
[(1S)-1-(furan-2-yl)-2-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]ethyl]-dimethylazanium
CID 9152013
[(1R)-2-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 2530415
[(1R)-1-(furan-2-yl)-2-[(3-phenoxybenzoyl)amino]ethyl]-dimethylazanium
CID 8501948
[(1S)-1-(furan-2-yl)-2-[(3-phenoxybenzoyl)amino]ethyl]-dimethylazanium
CID 8501946
[(1S)-1-(furan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-dimethylazanium
CID 2449545

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium (CID 2481508) is [(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium is Cc1ccc(CC(=O)NC[C@@H](c2ccco2)[NH+](C)C)cc1C.
What is the InChIKey of [(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The InChIKey is XYBVOSAZFBEJTL-INIZCTEOSA-O. The full InChI is InChI=1S/C18H24N2O2/c1-13-7-8-15(10-14(13)2)11-18(21)19-12-16(20(3)4)17-6-5-9-22-17/h5-10,16H,11-12H2,1-4H3,(H,19,21)/p+1/t16-/m0/s1.
What are the key properties of [(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium?
[(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium has a molecular weight of 301.41 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 2481508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).