(5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione

C21H31N3O3 — CID 2695701

IUPAC(5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
SMILESCC[C@]1(C)NC(=O)N(N=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C21H31N3O3/c1-9-21(8)17(26)24(18(27)23-21)22-12-13-10-14(19(2,3)4)16(25)15(11-13)20(5,6)7/h10-12,25H,9H2,1-8H3,(H,23,27)/t21-/m0/s1
InChIKeyGEDGONHUUNNLGB-NRFANRHFSA-N
MW373.50 g/mol
LogP4.04
Rot. Bonds3

About (5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione

(5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione (PubChem CID 2695701) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
PubChem CID2695701
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
SMILESCC[C@]1(C)NC(=O)N(N=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C21H31N3O3/c1-9-21(8)17(26)24(18(27)23-21)22-12-13-10-14(19(2,3)4)16(25)15(11-13)20(5,6)7/h10-12,25H,9H2,1-8H3,(H,23,27)/t21-/m0/s1
InChIKeyGEDGONHUUNNLGB-NRFANRHFSA-N
XLogP4.04
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 2644130
3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 42995813
5-ethyl-3-[(E)-furan-2-ylmethylideneamino]-5-methylimidazolidine-2,4-dione
CID 16556217
3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 135558475
(5S)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 135852536
(5R)-3-[(2,6-difluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 2644230
3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 42912678
2,6-ditert-butyl-4-[(Z)-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135909999
(5R)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 135800304
[2-[[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 34879072
(5S)-3-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349946
(5R)-3-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349951

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione (CID 2695701) is (5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione is CC[C@]1(C)NC(=O)N(N=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of (5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
The InChIKey is GEDGONHUUNNLGB-NRFANRHFSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-9-21(8)17(26)24(18(27)23-21)22-12-13-10-14(19(2,3)4)16(25)15(11-13)20(5,6)7/h10-12,25H,9H2,1-8H3,(H,23,27)/t21-/m0/s1.
What are the key properties of (5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
(5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione has a molecular weight of 373.50 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 2695701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).