(5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione

C27H33N3O2 — CID 50862816

IUPAC(5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione
SMILESCCCN1c2cc(C)c(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2C(C)CC1(C)C
InChIInChI=1S/C27H33N3O2/c1-6-12-30-24-13-18(2)21(14-22(24)19(3)16-27(30,4)5)15-23-25(31)29(26(32)28-23)17-20-10-8-7-9-11-20/h7-11,13-15,19H,6,12,16-17H2,1-5H3,(H,28,32)/b23-15+
InChIKeyJZIBBYAPGJWLAQ-HZHRSRAPSA-N
MW431.58 g/mol
LogP5.59
Rot. Bonds5

About (5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione

(5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione (PubChem CID 50862816) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione
PubChem CID50862816
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name(5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione
SMILESCCCN1c2cc(C)c(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2C(C)CC1(C)C
InChIInChI=1S/C27H33N3O2/c1-6-12-30-24-13-18(2)21(14-22(24)19(3)16-27(30,4)5)15-23-25(31)29(26(32)28-23)17-20-10-8-7-9-11-20/h7-11,13-15,19H,6,12,16-17H2,1-5H3,(H,28,32)/b23-15+
InChIKeyJZIBBYAPGJWLAQ-HZHRSRAPSA-N
XLogP5.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione (CID 50862816) is (5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione is CCCN1c2cc(C)c(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2C(C)CC1(C)C.
What is the InChIKey of (5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione?
The InChIKey is JZIBBYAPGJWLAQ-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-6-12-30-24-13-18(2)21(14-22(24)19(3)16-27(30,4)5)15-23-25(31)29(26(32)28-23)17-20-10-8-7-9-11-20/h7-11,13-15,19H,6,12,16-17H2,1-5H3,(H,28,32)/b23-15+.
What are the key properties of (5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione?
(5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione has a molecular weight of 431.58 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 50862816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).