(5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione

C17H22ClN3O2 — CID 118050435

IUPAC(5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione
SMILESCCN(CC)c1ccc(/C=C2/NC(=O)N(CCCCl)C2=O)cc1
InChIInChI=1S/C17H22ClN3O2/c1-3-20(4-2)14-8-6-13(7-9-14)12-15-16(22)21(11-5-10-18)17(23)19-15/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,23)/b15-12+
InChIKeyRUJWMFYOGVRPDU-NTCAYCPXSA-N
MW335.84 g/mol
LogP3.05
Rot. Bonds7

About (5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione

(5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione (PubChem CID 118050435) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is (5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione
PubChem CID118050435
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name(5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione
SMILESCCN(CC)c1ccc(/C=C2/NC(=O)N(CCCCl)C2=O)cc1
InChIInChI=1S/C17H22ClN3O2/c1-3-20(4-2)14-8-6-13(7-9-14)12-15-16(22)21(11-5-10-18)17(23)19-15/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,23)/b15-12+
InChIKeyRUJWMFYOGVRPDU-NTCAYCPXSA-N
XLogP3.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.05
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(8-chlorooctyl)-5-[(4-chlorophenyl)methylidene]imidazolidine-2,4-dione
CID 154063796
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5400787
(5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 118050374
3-(3-aminopropyl)-5-[(4-chlorophenyl)methylidene]imidazolidine-2,4-dione
CID 154063805
(5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548618
5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione
CID 3930330
(5Z)-3-ethyl-5-[(4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126554488
(5E)-5-[(4-methoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126255528
(5E)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]imidazolidine-2,4-dione
CID 68648545
3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4114691
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126236781
(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126234865

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione (CID 118050435) is (5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione is CCN(CC)c1ccc(/C=C2/NC(=O)N(CCCCl)C2=O)cc1.
What is the InChIKey of (5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione?
The InChIKey is RUJWMFYOGVRPDU-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-3-20(4-2)14-8-6-13(7-9-14)12-15-16(22)21(11-5-10-18)17(23)19-15/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,23)/b15-12+.
What are the key properties of (5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione?
(5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione has a molecular weight of 335.84 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 118050435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).