(5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide

C22H23N3O3 — CID 2236408

IUPAC(5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide
SMILESC=CCOc1ccccc1[C@@H]1NC(=O)NC(=C)[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C22H23N3O3/c1-3-13-28-18-12-8-7-11-17(18)20-19(15(2)24-22(27)25-20)21(26)23-14-16-9-5-4-6-10-16/h3-12,19-20H,1-2,13-14H2,(H,23,26)(H2,24,25,27)/t19-,20+/m1/s1
InChIKeySTNYCZZAQYTWOG-UXHICEINSA-N
MW377.44 g/mol
LogP3.05
Rot. Bonds7

About (5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide

(5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide (PubChem CID 2236408) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide
PubChem CID2236408
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide
SMILESC=CCOc1ccccc1[C@@H]1NC(=O)NC(=C)[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C22H23N3O3/c1-3-13-28-18-12-8-7-11-17(18)20-19(15(2)24-22(27)25-20)21(26)23-14-16-9-5-4-6-10-16/h3-12,19-20H,1-2,13-14H2,(H,23,26)(H2,24,25,27)/t19-,20+/m1/s1
InChIKeySTNYCZZAQYTWOG-UXHICEINSA-N
XLogP3.05
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2236017
(5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one
CID 2169550
(4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2226267
N-[(2-prop-2-enoxyphenyl)methyl]piperidine-4-carboxamide
CID 119323072
N-benzyl-6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2984592
(4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2415115
(4R,5S)-4-(4-ethoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2301558
benzyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 3648309
[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2167772
4-amino-N-benzyl-3-prop-2-enoxybenzamide
CID 82069770
methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2234749
cis-(2S,3R)-N-benzyl-2,3-diphenylcyclopropane-1-carboxamide
CID 101216317

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide?
The IUPAC name of (5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide (CID 2236408) is (5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide?
The canonical SMILES for (5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide is C=CCOc1ccccc1[C@@H]1NC(=O)NC(=C)[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide?
The InChIKey is STNYCZZAQYTWOG-UXHICEINSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-13-28-18-12-8-7-11-17(18)20-19(15(2)24-22(27)25-20)21(26)23-14-16-9-5-4-6-10-16/h3-12,19-20H,1-2,13-14H2,(H,23,26)(H2,24,25,27)/t19-,20+/m1/s1.
What are the key properties of (5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide?
(5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2236408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).