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

C18H30N3O+ — CID 7495828

IUPAC[(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@@H](CNC(=O)C2CCCC2)[NH+](C)C)cc1
InChIInChI=1S/C18H29N3O/c1-20(2)16-11-9-14(10-12-16)17(21(3)4)13-19-18(22)15-7-5-6-8-15/h9-12,15,17H,5-8,13H2,1-4H3,(H,19,22)/p+1/t17-/m1/s1
InChIKeyVHTQUCDHCUJSAJ-QGZVFWFLSA-O
MW304.46 g/mol
LogP1.24
Rot. Bonds6

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

[(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium (PubChem CID 7495828) has the molecular formula C18H30N3O+ and a molecular weight of 304.46 g/mol. Its IUPAC name is [(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
PubChem CID7495828
Molecular FormulaC18H30N3O+
Molecular Weight304.46 g/mol
Exact Mass304.24
IUPAC Name[(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@@H](CNC(=O)C2CCCC2)[NH+](C)C)cc1
InChIInChI=1S/C18H29N3O/c1-20(2)16-11-9-14(10-12-16)17(21(3)4)13-19-18(22)15-7-5-6-8-15/h9-12,15,17H,5-8,13H2,1-4H3,(H,19,22)/p+1/t17-/m1/s1
InChIKeyVHTQUCDHCUJSAJ-QGZVFWFLSA-O
XLogP1.24
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.24
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-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]cyclopentanecarboxamide
CID 7496290
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]cyclopentanecarboxamide
CID 7496289
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]cyclohexanecarboxamide
CID 43956108
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]cyclopentanecarboxamide
CID 90551805
[(1R)-2-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639390
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide
CID 9159292
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639176
[(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium
CID 7496155
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495842
[(1R)-1-[4-(dimethylamino)phenyl]-2-(naphthalene-2-carbonylamino)ethyl]-dimethylazanium
CID 7496036
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
CID 43956875
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]cyclopropanecarboxamide
CID 7497082

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium (CID 7495828) is [(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium is CN(C)c1ccc([C@@H](CNC(=O)C2CCCC2)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The InChIKey is VHTQUCDHCUJSAJ-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H29N3O/c1-20(2)16-11-9-14(10-12-16)17(21(3)4)13-19-18(22)15-7-5-6-8-15/h9-12,15,17H,5-8,13H2,1-4H3,(H,19,22)/p+1/t17-/m1/s1.
What are the key properties of [(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
[(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium has a molecular weight of 304.46 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium is sourced from PubChem (CID 7495828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).