2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C19H27N3O4 — CID 2053245

IUPAC2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(N(C)C)cc2)[C@@H]1C(=O)OCCOC(C)C
InChIInChI=1S/C19H27N3O4/c1-12(2)25-10-11-26-18(23)16-13(3)20-19(24)21-17(16)14-6-8-15(9-7-14)22(4)5/h6-9,12,16-17H,3,10-11H2,1-2,4-5H3,(H2,20,21,24)/t16-,17?/m1/s1
InChIKeyNLPMCMYNUBWPJO-TZHYSIJRSA-N
MW361.44 g/mol
LogP2.20
Rot. Bonds7

About 2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2053245) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2053245
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(N(C)C)cc2)[C@@H]1C(=O)OCCOC(C)C
InChIInChI=1S/C19H27N3O4/c1-12(2)25-10-11-26-18(23)16-13(3)20-19(24)21-17(16)14-6-8-15(9-7-14)22(4)5/h6-9,12,16-17H,3,10-11H2,1-2,4-5H3,(H2,20,21,24)/t16-,17?/m1/s1
InChIKeyNLPMCMYNUBWPJO-TZHYSIJRSA-N
XLogP2.20
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of 2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2053245) is 2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for 2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for 2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)NC(c2ccc(N(C)C)cc2)[C@@H]1C(=O)OCCOC(C)C.
What is the InChIKey of 2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is NLPMCMYNUBWPJO-TZHYSIJRSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-12(2)25-10-11-26-18(23)16-13(3)20-19(24)21-17(16)14-6-8-15(9-7-14)22(4)5/h6-9,12,16-17H,3,10-11H2,1-2,4-5H3,(H2,20,21,24)/t16-,17?/m1/s1.
What are the key properties of 2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2053245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).