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

C20H28N3O+ — CID 7496063

IUPAC[(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium
SMILESCc1cccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)c1
InChIInChI=1S/C20H27N3O/c1-15-7-6-8-17(13-15)20(24)21-14-19(23(4)5)16-9-11-18(12-10-16)22(2)3/h6-13,19H,14H2,1-5H3,(H,21,24)/p+1/t19-/m0/s1
InChIKeyGMPWZZFHPQVAQY-IBGZPJMESA-O
MW326.46 g/mol
LogP1.68
Rot. Bonds6

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

[(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium (PubChem CID 7496063) has the molecular formula C20H28N3O+ and a molecular weight of 326.46 g/mol. Its IUPAC name is [(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium
PubChem CID7496063
Molecular FormulaC20H28N3O+
Molecular Weight326.46 g/mol
Exact Mass326.22
IUPAC Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium
SMILESCc1cccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)c1
InChIInChI=1S/C20H27N3O/c1-15-7-6-8-17(13-15)20(24)21-14-19(23(4)5)16-9-11-18(12-10-16)22(2)3/h6-13,19H,14H2,1-5H3,(H,21,24)/p+1/t19-/m0/s1
InChIKeyGMPWZZFHPQVAQY-IBGZPJMESA-O
XLogP1.68
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.68
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

[(1R)-2-[(3-chlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495923
[(1S)-2-[(3-chlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495921
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495970
[(1R)-1-[4-(dimethylamino)phenyl]-2-(naphthalene-2-carbonylamino)ethyl]-dimethylazanium
CID 7496036
[(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7496032
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-methylbenzamide
CID 7497270
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-3-methylbenzamide
CID 9159372
[(1S)-1-[4-(dimethylamino)phenyl]-2-(naphthalene-1-carbonylamino)ethyl]-dimethylazanium
CID 7496006
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methylbenzamide
CID 7496907
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3,5-dimethylbenzamide
CID 90581411
[(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium
CID 7496155
[(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495893

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium (CID 7496063) is [(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium is Cc1cccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)c1.
What is the InChIKey of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium?
The InChIKey is GMPWZZFHPQVAQY-IBGZPJMESA-O. The full InChI is InChI=1S/C20H27N3O/c1-15-7-6-8-17(13-15)20(24)21-14-19(23(4)5)16-9-11-18(12-10-16)22(2)3/h6-13,19H,14H2,1-5H3,(H,21,24)/p+1/t19-/m0/s1.
What are the key properties of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium?
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium has a molecular weight of 326.46 g/mol, XLogP of 1.68, 6 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-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium is sourced from PubChem (CID 7496063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).