(5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione

C18H21IN2O4 — CID 41066693

IUPAC(5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
SMILESCC[C@]1(CCC(C)C)C(=O)NC(=O)N(C(=O)c2ccccc2I)C1=O
InChIInChI=1S/C18H21IN2O4/c1-4-18(10-9-11(2)3)15(23)20-17(25)21(16(18)24)14(22)12-7-5-6-8-13(12)19/h5-8,11H,4,9-10H2,1-3H3,(H,20,23,25)/t18-/m0/s1
InChIKeyRZDUNQTUVGLVHG-SFHVURJKSA-N
MW456.28 g/mol
LogP3.34
Rot. Bonds5

About (5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione

(5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione (PubChem CID 41066693) has the molecular formula C18H21IN2O4 and a molecular weight of 456.28 g/mol. Its IUPAC name is (5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
PubChem CID41066693
Molecular FormulaC18H21IN2O4
Molecular Weight456.28 g/mol
Exact Mass456.05
IUPAC Name(5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
SMILESCC[C@]1(CCC(C)C)C(=O)NC(=O)N(C(=O)c2ccccc2I)C1=O
InChIInChI=1S/C18H21IN2O4/c1-4-18(10-9-11(2)3)15(23)20-17(25)21(16(18)24)14(22)12-7-5-6-8-13(12)19/h5-8,11H,4,9-10H2,1-3H3,(H,20,23,25)/t18-/m0/s1
InChIKeyRZDUNQTUVGLVHG-SFHVURJKSA-N
XLogP3.34
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Benzonal
CID 12938
N-benzoyl-1-piperidinecarboxamide
CID 974065
N-benzoyl-4-methyl-1-piperidinecarboxamide
CID 2987746
Barbituric acid, 1-benzyl-5-ethyl-5-isopentyl-
CID 52172
F-B 1 (Pharmaceutical)
CID 23703984
5-Ethyl-1-(4-fluorobenzoyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 2849661
N-carbamoyl-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide
CID 90676376
Halonal
CID 129377
Benzobamil
CID 160884
1,3-Dibenzoyl-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 1381160
1-Benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one
CID 14889077
5-Ethyl-5-p-fluorobenzoylpropylbarbituric acid
CID 3045246

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione (CID 41066693) is (5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione is CC[C@]1(CCC(C)C)C(=O)NC(=O)N(C(=O)c2ccccc2I)C1=O.
What is the InChIKey of (5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is RZDUNQTUVGLVHG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21IN2O4/c1-4-18(10-9-11(2)3)15(23)20-17(25)21(16(18)24)14(22)12-7-5-6-8-13(12)19/h5-8,11H,4,9-10H2,1-3H3,(H,20,23,25)/t18-/m0/s1.
What are the key properties of (5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
(5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 456.28 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 41066693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).