[2-(N'-hydroxycarbamimidoyl)-5,5-dimethyl-6-(oxan-2-yloxy)hexyl]carbamic acid

C15H29N3O5 — CID 173067222

IUPAC[2-(N'-hydroxycarbamimidoyl)-5,5-dimethyl-6-(oxan-2-yloxy)hexyl]carbamic acid
SMILESCC(C)(CCC(CNC(=O)O)C(N)=NO)COC1CCCCO1
InChIInChI=1S/C15H29N3O5/c1-15(2,10-23-12-5-3-4-8-22-12)7-6-11(13(16)18-21)9-17-14(19)20/h11-12,17,21H,3-10H2,1-2H3,(H2,16,18)(H,19,20)
InChIKeyXBMMDLKXAMUSED-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.97
Rot. Bonds9

About [2-(N'-hydroxycarbamimidoyl)-5,5-dimethyl-6-(oxan-2-yloxy)hexyl]carbamic acid

[2-(N'-hydroxycarbamimidoyl)-5,5-dimethyl-6-(oxan-2-yloxy)hexyl]carbamic acid (PubChem CID 173067222) has the molecular formula C15H29N3O5 and a molecular weight of 331.41 g/mol. Its IUPAC name is [2-(N'-hydroxycarbamimidoyl)-5,5-dimethyl-6-(oxan-2-yloxy)hexyl]carbamic acid.

Molecular Properties

Compound Name[2-(N'-hydroxycarbamimidoyl)-5,5-dimethyl-6-(oxan-2-yloxy)hexyl]carbamic acid
PubChem CID173067222
Molecular FormulaC15H29N3O5
Molecular Weight331.41 g/mol
Exact Mass331.21
IUPAC Name[2-(N'-hydroxycarbamimidoyl)-5,5-dimethyl-6-(oxan-2-yloxy)hexyl]carbamic acid
SMILESCC(C)(CCC(CNC(=O)O)C(N)=NO)COC1CCCCO1
InChIInChI=1S/C15H29N3O5/c1-15(2,10-23-12-5-3-4-8-22-12)7-6-11(13(16)18-21)9-17-14(19)20/h11-12,17,21H,3-10H2,1-2H3,(H2,16,18)(H,19,20)
InChIKeyXBMMDLKXAMUSED-UHFFFAOYSA-N
XLogP1.97
TPSA126.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1E)-1-amino-1-hydroxyimino-5,5-dimethyl-6-(oxan-2-yloxy)hexan-2-yl]-N-methylcarbamate
CID 86640586
5,5-dimethyl-6-(oxan-2-yloxy)hexan-1-amine
CID 11586665
5,5-dimethyl-6-[(2R)-oxan-2-yl]oxyhexan-1-amine
CID 129364883
2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol
CID 159010066
2-(2,2-dimethylhexoxy)oxane;ethane
CID 142212056
6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile
CID 129364886
CID 88913892
CID 88913892
2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(oxan-2-yl)propanamide
CID 76996311
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724

Frequently Asked Questions

What is the IUPAC name of [2-(N'-hydroxycarbamimidoyl)-5,5-dimethyl-6-(oxan-2-yloxy)hexyl]carbamic acid?
The IUPAC name of [2-(N'-hydroxycarbamimidoyl)-5,5-dimethyl-6-(oxan-2-yloxy)hexyl]carbamic acid (CID 173067222) is [2-(N'-hydroxycarbamimidoyl)-5,5-dimethyl-6-(oxan-2-yloxy)hexyl]carbamic acid.
What is the SMILES notation for [2-(N'-hydroxycarbamimidoyl)-5,5-dimethyl-6-(oxan-2-yloxy)hexyl]carbamic acid?
The canonical SMILES for [2-(N'-hydroxycarbamimidoyl)-5,5-dimethyl-6-(oxan-2-yloxy)hexyl]carbamic acid is CC(C)(CCC(CNC(=O)O)C(N)=NO)COC1CCCCO1.
What is the InChIKey of [2-(N'-hydroxycarbamimidoyl)-5,5-dimethyl-6-(oxan-2-yloxy)hexyl]carbamic acid?
The InChIKey is XBMMDLKXAMUSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O5/c1-15(2,10-23-12-5-3-4-8-22-12)7-6-11(13(16)18-21)9-17-14(19)20/h11-12,17,21H,3-10H2,1-2H3,(H2,16,18)(H,19,20).
What are the key properties of [2-(N'-hydroxycarbamimidoyl)-5,5-dimethyl-6-(oxan-2-yloxy)hexyl]carbamic acid?
[2-(N'-hydroxycarbamimidoyl)-5,5-dimethyl-6-(oxan-2-yloxy)hexyl]carbamic acid has a molecular weight of 331.41 g/mol, XLogP of 1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N'-hydroxycarbamimidoyl)-5,5-dimethyl-6-(oxan-2-yloxy)hexyl]carbamic acid is sourced from PubChem (CID 173067222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).