[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium

C21H30N3O+ — CID 7495970

IUPAC[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium
SMILESCc1cccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)c1
InChIInChI=1S/C21H29N3O/c1-16-7-6-8-17(13-16)14-21(25)22-15-20(24(4)5)18-9-11-19(12-10-18)23(2)3/h6-13,20H,14-15H2,1-5H3,(H,22,25)/p+1/t20-/m0/s1
InChIKeyQEKSLESZMKODPP-FQEVSTJZSA-O
MW340.49 g/mol
LogP1.61
Rot. Bonds7

About [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium

[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium (PubChem CID 7495970) has the molecular formula C21H30N3O+ and a molecular weight of 340.49 g/mol. Its IUPAC name is [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium
PubChem CID7495970
Molecular FormulaC21H30N3O+
Molecular Weight340.49 g/mol
Exact Mass340.24
IUPAC Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium
SMILESCc1cccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)c1
InChIInChI=1S/C21H29N3O/c1-16-7-6-8-17(13-16)14-21(25)22-15-20(24(4)5)18-9-11-19(12-10-18)23(2)3/h6-13,20H,14-15H2,1-5H3,(H,22,25)/p+1/t20-/m0/s1
InChIKeyQEKSLESZMKODPP-FQEVSTJZSA-O
XLogP1.61
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-(3-methylphenyl)acetamide
CID 90581416
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium
CID 7496063
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495842
[(1S)-2-[(3-chlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495921
[(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium
CID 7496155
[(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
N-(2-bromopropyl)-2-(3-methylphenyl)acetamide
CID 114308603
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-(3-methylphenyl)acetamide
CID 41453338
[(1R)-1-[4-(dimethylamino)phenyl]-2-(naphthalene-2-carbonylamino)ethyl]-dimethylazanium
CID 7496036
[(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-(2,3-dimethylanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7192177

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium (CID 7495970) is [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium is Cc1cccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)c1.
What is the InChIKey of [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium?
The InChIKey is QEKSLESZMKODPP-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H29N3O/c1-16-7-6-8-17(13-16)14-21(25)22-15-20(24(4)5)18-9-11-19(12-10-18)23(2)3/h6-13,20H,14-15H2,1-5H3,(H,22,25)/p+1/t20-/m0/s1.
What are the key properties of [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium?
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium has a molecular weight of 340.49 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium is sourced from PubChem (CID 7495970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).