[(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium

C19H26N3O2+ — CID 7496155

IUPAC[(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@@H](CNC(=O)Oc2ccccc2)[NH+](C)C)cc1
InChIInChI=1S/C19H25N3O2/c1-21(2)16-12-10-15(11-13-16)18(22(3)4)14-20-19(23)24-17-8-6-5-7-9-17/h5-13,18H,14H2,1-4H3,(H,20,23)/p+1/t18-/m1/s1
InChIKeyIGPUTBWVDXBOIQ-GOSISDBHSA-O
MW328.44 g/mol
LogP1.73
Rot. Bonds6

About [(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium

[(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium (PubChem CID 7496155) has the molecular formula C19H26N3O2+ and a molecular weight of 328.44 g/mol. Its IUPAC name is [(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium
PubChem CID7496155
Molecular FormulaC19H26N3O2+
Molecular Weight328.44 g/mol
Exact Mass328.20
IUPAC Name[(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@@H](CNC(=O)Oc2ccccc2)[NH+](C)C)cc1
InChIInChI=1S/C19H25N3O2/c1-21(2)16-12-10-15(11-13-16)18(22(3)4)14-20-19(23)24-17-8-6-5-7-9-17/h5-13,18H,14H2,1-4H3,(H,20,23)/p+1/t18-/m1/s1
InChIKeyIGPUTBWVDXBOIQ-GOSISDBHSA-O
XLogP1.73
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]amino]ethyl]-dimethylazanium
CID 7192228
[(1R)-1-[4-(dimethylamino)phenyl]-2-(naphthalene-2-carbonylamino)ethyl]-dimethylazanium
CID 7496036
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium
CID 7496063
[(1S)-1-[4-(dimethylamino)phenyl]-2-(naphthalene-1-carbonylamino)ethyl]-dimethylazanium
CID 7496006
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium
CID 7496089
phenyl N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]carbamate
CID 7496993
[(1R)-2-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639390
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495970
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639300
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639176
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium
CID 7496139
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-methoxyanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7192136

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium (CID 7496155) is [(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium is CN(C)c1ccc([C@@H](CNC(=O)Oc2ccccc2)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium?
The InChIKey is IGPUTBWVDXBOIQ-GOSISDBHSA-O. The full InChI is InChI=1S/C19H25N3O2/c1-21(2)16-12-10-15(11-13-16)18(22(3)4)14-20-19(23)24-17-8-6-5-7-9-17/h5-13,18H,14H2,1-4H3,(H,20,23)/p+1/t18-/m1/s1.
What are the key properties of [(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium?
[(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium has a molecular weight of 328.44 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium is sourced from PubChem (CID 7496155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).