2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide

C19H27N4O2+ — CID 162664370

IUPAC2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide
SMILESCN(Cc1[nH]cc[n+]1C)C(=O)C[C@H]1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C19H26N4O2/c1-21-9-8-20-18(21)15-22(2)19(24)12-17-14-23(10-11-25-17)13-16-6-4-3-5-7-16/h3-9,17H,10-15H2,1-2H3/p+1/t17-/m0/s1
InChIKeyCMWABCKNZSLBAU-KRWDZBQOSA-O
MW343.45 g/mol
LogP1.09
Rot. Bonds6

About 2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide

2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide (PubChem CID 162664370) has the molecular formula C19H27N4O2+ and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide
PubChem CID162664370
Molecular FormulaC19H27N4O2+
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide
SMILESCN(Cc1[nH]cc[n+]1C)C(=O)C[C@H]1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C19H26N4O2/c1-21-9-8-20-18(21)15-22(2)19(24)12-17-14-23(10-11-25-17)13-16-6-4-3-5-7-16/h3-9,17H,10-15H2,1-2H3/p+1/t17-/m0/s1
InChIKeyCMWABCKNZSLBAU-KRWDZBQOSA-O
XLogP1.09
TPSA52.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide?
The IUPAC name of 2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide (CID 162664370) is 2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide is CN(Cc1[nH]cc[n+]1C)C(=O)C[C@H]1CN(Cc2ccccc2)CCO1.
What is the InChIKey of 2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide?
The InChIKey is CMWABCKNZSLBAU-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H26N4O2/c1-21-9-8-20-18(21)15-22(2)19(24)12-17-14-23(10-11-25-17)13-16-6-4-3-5-7-16/h3-9,17H,10-15H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of 2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide?
2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide has a molecular weight of 343.45 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide is sourced from PubChem (CID 162664370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).