N-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide

C12H22N2O3 — CID 123380964

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide
SMILESC/C(=N\C(C)C)C(=O)NCC1(O)CCOCC1
InChIInChI=1S/C12H22N2O3/c1-9(2)14-10(3)11(15)13-8-12(16)4-6-17-7-5-12/h9,16H,4-8H2,1-3H3,(H,13,15)/b14-10+
InChIKeyFGBXEGQHPFFJPO-GXDHUFHOSA-N
MW242.32 g/mol
LogP0.51
Rot. Bonds4

About N-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide

N-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide (PubChem CID 123380964) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide
PubChem CID123380964
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide
SMILESC/C(=N\C(C)C)C(=O)NCC1(O)CCOCC1
InChIInChI=1S/C12H22N2O3/c1-9(2)14-10(3)11(15)13-8-12(16)4-6-17-7-5-12/h9,16H,4-8H2,1-3H3,(H,13,15)/b14-10+
InChIKeyFGBXEGQHPFFJPO-GXDHUFHOSA-N
XLogP0.51
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hydroxyoxan-4-yl)methyl]-2,3,3-trimethylbutanamide
CID 70969174
N-[(4-hydroxyoxan-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 81130209
propan-2-yl N-[(4-hydroxyoxan-4-yl)methyl]carbamate
CID 81131007
4-amino-N-[(4-hydroxyoxan-4-yl)methyl]pentanamide
CID 81131323
N-[(4-hydroxyoxan-4-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide
CID 111486235
N-[1-[(4-hydroxyoxan-4-yl)methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 79039871
(2S)-2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-3,3-dimethylbutanamide
CID 58124625
N'-[(4-hydroxyoxan-4-yl)methyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 90534226
N-(furan-2-ylmethyl)-N'-[(4-hydroxyoxan-4-yl)methyl]oxamide
CID 90534194
2-acetamido-N-[(3-hydroxyoxolan-3-yl)methyl]propanamide
CID 103849532
2-(2,5-dimethylpyrrolidin-1-yl)-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
CID 136511579
2-amino-N-[(3-hydroxyoxolan-3-yl)methyl]propanamide
CID 106101394

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide (CID 123380964) is N-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide is C/C(=N\C(C)C)C(=O)NCC1(O)CCOCC1.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide?
The InChIKey is FGBXEGQHPFFJPO-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(2)14-10(3)11(15)13-8-12(16)4-6-17-7-5-12/h9,16H,4-8H2,1-3H3,(H,13,15)/b14-10+.
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide?
N-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide has a molecular weight of 242.32 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide is sourced from PubChem (CID 123380964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).