4-[4-[(2R,4R)-4-hydroxy-4-methyl-6-oxooxan-2-yl]butyl]benzenecarboximidamide

C17H24N2O3 — CID 15817313

IUPAC4-[4-[(2R,4R)-4-hydroxy-4-methyl-6-oxooxan-2-yl]butyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCCC[C@@H]2C[C@@](C)(O)CC(=O)O2)cc1
InChIInChI=1S/C17H24N2O3/c1-17(21)10-14(22-15(20)11-17)5-3-2-4-12-6-8-13(9-7-12)16(18)19/h6-9,14,21H,2-5,10-11H2,1H3,(H3,18,19)/t14-,17-/m1/s1
InChIKeyJCEUESVSAIUABV-RHSMWYFYSA-N
MW304.39 g/mol
LogP2.14
Rot. Bonds6

About 4-[4-[(2R,4R)-4-hydroxy-4-methyl-6-oxooxan-2-yl]butyl]benzenecarboximidamide

4-[4-[(2R,4R)-4-hydroxy-4-methyl-6-oxooxan-2-yl]butyl]benzenecarboximidamide (PubChem CID 15817313) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[4-[(2R,4R)-4-hydroxy-4-methyl-6-oxooxan-2-yl]butyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[4-[(2R,4R)-4-hydroxy-4-methyl-6-oxooxan-2-yl]butyl]benzenecarboximidamide
PubChem CID15817313
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-[4-[(2R,4R)-4-hydroxy-4-methyl-6-oxooxan-2-yl]butyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCCC[C@@H]2C[C@@](C)(O)CC(=O)O2)cc1
InChIInChI=1S/C17H24N2O3/c1-17(21)10-14(22-15(20)11-17)5-3-2-4-12-6-8-13(9-7-12)16(18)19/h6-9,14,21H,2-5,10-11H2,1H3,(H3,18,19)/t14-,17-/m1/s1
InChIKeyJCEUESVSAIUABV-RHSMWYFYSA-N
XLogP2.14
TPSA96.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide
CID 20616427
4-[4-(4-pentylcyclohexyl)butyl]benzenecarboximidamide
CID 18965918
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
5-(4-carbamimidoylphenyl)-N-(2-oxo-3H-furan-4-yl)pentanamide
CID 19391034
4-(2-aminoethyl)benzenecarboximidamide;dihydrochloride
CID 70294234
4-(3-methylbutyl)benzenecarboximidamide
CID 137472926
methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139800613
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
4-prop-2-enylbenzenecarboximidamide
CID 67813760
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R,4R)-4-hydroxy-4-methyl-6-oxooxan-2-yl]butyl]benzenecarboximidamide?
The IUPAC name of 4-[4-[(2R,4R)-4-hydroxy-4-methyl-6-oxooxan-2-yl]butyl]benzenecarboximidamide (CID 15817313) is 4-[4-[(2R,4R)-4-hydroxy-4-methyl-6-oxooxan-2-yl]butyl]benzenecarboximidamide.
What is the SMILES notation for 4-[4-[(2R,4R)-4-hydroxy-4-methyl-6-oxooxan-2-yl]butyl]benzenecarboximidamide?
The canonical SMILES for 4-[4-[(2R,4R)-4-hydroxy-4-methyl-6-oxooxan-2-yl]butyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCCC[C@@H]2C[C@@](C)(O)CC(=O)O2)cc1.
What is the InChIKey of 4-[4-[(2R,4R)-4-hydroxy-4-methyl-6-oxooxan-2-yl]butyl]benzenecarboximidamide?
The InChIKey is JCEUESVSAIUABV-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(21)10-14(22-15(20)11-17)5-3-2-4-12-6-8-13(9-7-12)16(18)19/h6-9,14,21H,2-5,10-11H2,1H3,(H3,18,19)/t14-,17-/m1/s1.
What are the key properties of 4-[4-[(2R,4R)-4-hydroxy-4-methyl-6-oxooxan-2-yl]butyl]benzenecarboximidamide?
4-[4-[(2R,4R)-4-hydroxy-4-methyl-6-oxooxan-2-yl]butyl]benzenecarboximidamide has a molecular weight of 304.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R,4R)-4-hydroxy-4-methyl-6-oxooxan-2-yl]butyl]benzenecarboximidamide is sourced from PubChem (CID 15817313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).