N-[(3S,4R)-3-ethoxyoxan-4-yl]-3-methylimidazole-4-carboxamide

C12H19N3O3 — CID 91797828

IUPACN-[(3S,4R)-3-ethoxyoxan-4-yl]-3-methylimidazole-4-carboxamide
SMILESCCO[C@@H]1COCC[C@H]1NC(=O)c1cncn1C
InChIInChI=1S/C12H19N3O3/c1-3-18-11-7-17-5-4-9(11)14-12(16)10-6-13-8-15(10)2/h6,8-9,11H,3-5,7H2,1-2H3,(H,14,16)/t9-,11-/m1/s1
InChIKeyTWZBCVFJTLJPFL-MWLCHTKSSA-N
MW253.30 g/mol
LogP0.34
Rot. Bonds4

About N-[(3S,4R)-3-ethoxyoxan-4-yl]-3-methylimidazole-4-carboxamide

N-[(3S,4R)-3-ethoxyoxan-4-yl]-3-methylimidazole-4-carboxamide (PubChem CID 91797828) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is N-[(3S,4R)-3-ethoxyoxan-4-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-ethoxyoxan-4-yl]-3-methylimidazole-4-carboxamide
PubChem CID91797828
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC NameN-[(3S,4R)-3-ethoxyoxan-4-yl]-3-methylimidazole-4-carboxamide
SMILESCCO[C@@H]1COCC[C@H]1NC(=O)c1cncn1C
InChIInChI=1S/C12H19N3O3/c1-3-18-11-7-17-5-4-9(11)14-12(16)10-6-13-8-15(10)2/h6,8-9,11H,3-5,7H2,1-2H3,(H,14,16)/t9-,11-/m1/s1
InChIKeyTWZBCVFJTLJPFL-MWLCHTKSSA-N
XLogP0.34
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-ethoxyoxan-4-yl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[(3S,4R)-3-ethoxyoxan-4-yl]-3-methylimidazole-4-carboxamide (CID 91797828) is N-[(3S,4R)-3-ethoxyoxan-4-yl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-ethoxyoxan-4-yl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-ethoxyoxan-4-yl]-3-methylimidazole-4-carboxamide is CCO[C@@H]1COCC[C@H]1NC(=O)c1cncn1C.
What is the InChIKey of N-[(3S,4R)-3-ethoxyoxan-4-yl]-3-methylimidazole-4-carboxamide?
The InChIKey is TWZBCVFJTLJPFL-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-18-11-7-17-5-4-9(11)14-12(16)10-6-13-8-15(10)2/h6,8-9,11H,3-5,7H2,1-2H3,(H,14,16)/t9-,11-/m1/s1.
What are the key properties of N-[(3S,4R)-3-ethoxyoxan-4-yl]-3-methylimidazole-4-carboxamide?
N-[(3S,4R)-3-ethoxyoxan-4-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 253.30 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-ethoxyoxan-4-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 91797828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).