N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide

C18H28N3O2+ — CID 7496685

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C2CC2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C18H27N3O2/c1-20(2)16-7-5-14(6-8-16)17(21-9-11-23-12-10-21)13-19-18(22)15-3-4-15/h5-8,15,17H,3-4,9-13H2,1-2H3,(H,19,22)/p+1/t17-/m1/s1
InChIKeyLLXLVLHPIIQXLW-QGZVFWFLSA-O
MW318.44 g/mol
LogP0.23
Rot. Bonds6

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide (PubChem CID 7496685) has the molecular formula C18H28N3O2+ and a molecular weight of 318.44 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide
PubChem CID7496685
Molecular FormulaC18H28N3O2+
Molecular Weight318.44 g/mol
Exact Mass318.22
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C2CC2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C18H27N3O2/c1-20(2)16-7-5-14(6-8-16)17(21-9-11-23-12-10-21)13-19-18(22)15-3-4-15/h5-8,15,17H,3-4,9-13H2,1-2H3,(H,19,22)/p+1/t17-/m1/s1
InChIKeyLLXLVLHPIIQXLW-QGZVFWFLSA-O
XLogP0.23
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.23
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

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]cyclopropanecarboxamide
CID 7497082
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]cyclopentanecarboxamide
CID 7496290
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]acetamide
CID 7496841
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7644906
N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7645048
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide
CID 7496843
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]pentanamide
CID 7496640
phenyl N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]carbamate
CID 7496993
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N-prop-2-enyloxamide
CID 7644876
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7496714
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 7496720
N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7644838

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide (CID 7496685) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide is CN(C)c1ccc([C@@H](CNC(=O)C2CC2)[NH+]2CCOCC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide?
The InChIKey is LLXLVLHPIIQXLW-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H27N3O2/c1-20(2)16-7-5-14(6-8-16)17(21-9-11-23-12-10-21)13-19-18(22)15-3-4-15/h5-8,15,17H,3-4,9-13H2,1-2H3,(H,19,22)/p+1/t17-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide has a molecular weight of 318.44 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide is sourced from PubChem (CID 7496685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).