N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide

C22H32N3O5+ — CID 7285730

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide
SMILESO=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCOCC1)C(=O)NC1CCCCCC1
InChIInChI=1S/C22H31N3O5/c26-21(22(27)24-17-5-3-1-2-4-6-17)23-14-18(25-9-11-28-12-10-25)16-7-8-19-20(13-16)30-15-29-19/h7-8,13,17-18H,1-6,9-12,14-15H2,(H,23,26)(H,24,27)/p+1/t18-/m1/s1
InChIKeyQDHNWOYYHUOXJG-GOSISDBHSA-O
MW418.51 g/mol
LogP0.33
Rot. Bonds5

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide (PubChem CID 7285730) has the molecular formula C22H32N3O5+ and a molecular weight of 418.51 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide
PubChem CID7285730
Molecular FormulaC22H32N3O5+
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide
SMILESO=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCOCC1)C(=O)NC1CCCCCC1
InChIInChI=1S/C22H31N3O5/c26-21(22(27)24-17-5-3-1-2-4-6-17)23-14-18(25-9-11-28-12-10-25)16-7-8-19-20(13-16)30-15-29-19/h7-8,13,17-18H,1-6,9-12,14-15H2,(H,23,26)(H,24,27)/p+1/t18-/m1/s1
InChIKeyQDHNWOYYHUOXJG-GOSISDBHSA-O
XLogP0.33
TPSA90.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide
CID 7285646
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-cyclohexyloxamide
CID 30673479
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide
CID 7280717
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7285628
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-cyclopentyloxamide
CID 71804364
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7217231
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclohexylurea
CID 6466690
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide
CID 18152940
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide
CID 7177924
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
CID 7178014
N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7645048

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide (CID 7285730) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide is O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCOCC1)C(=O)NC1CCCCCC1.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide?
The InChIKey is QDHNWOYYHUOXJG-GOSISDBHSA-O. The full InChI is InChI=1S/C22H31N3O5/c26-21(22(27)24-17-5-3-1-2-4-6-17)23-14-18(25-9-11-28-12-10-25)16-7-8-19-20(13-16)30-15-29-19/h7-8,13,17-18H,1-6,9-12,14-15H2,(H,23,26)(H,24,27)/p+1/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide has a molecular weight of 418.51 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide is sourced from PubChem (CID 7285730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).