(5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one

C18H20N6O3 — CID 143785611

IUPAC(5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one
SMILESCOc1cc(/C=C2\N/C(=N/CCCN=O)NC2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C18H20N6O3/c1-12-10-24(11-20-12)15-5-4-13(9-16(15)27-2)8-14-17(25)23-18(22-14)19-6-3-7-21-26/h4-5,8-11H,3,6-7H2,1-2H3,(H2,19,22,23,25)/b14-8-
InChIKeyNSUJJTFQHNNEQG-ZSOIEALJSA-N
MW368.40 g/mol
LogP1.76
Rot. Bonds7

About (5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one

(5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one (PubChem CID 143785611) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is (5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one
PubChem CID143785611
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name(5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one
SMILESCOc1cc(/C=C2\N/C(=N/CCCN=O)NC2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C18H20N6O3/c1-12-10-24(11-20-12)15-5-4-13(9-16(15)27-2)8-14-17(25)23-18(22-14)19-6-3-7-21-26/h4-5,8-11H,3,6-7H2,1-2H3,(H2,19,22,23,25)/b14-8-
InChIKeyNSUJJTFQHNNEQG-ZSOIEALJSA-N
XLogP1.76
TPSA109.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one
CID 136657362
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 58548909
(4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one
CID 25184856
(5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
CID 135869393
(5E)-2-ethylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]imidazolidin-4-one
CID 136694831
(4Z)-1-benzyl-5-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-2-one
CID 25184128
(5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one
CID 135878233
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
(3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one
CID 66961311
(4Z)-2-amino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1H-imidazol-5-one;1-fluoro-4-propan-2-ylbenzene
CID 143785589
(5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane
CID 143996347

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one (CID 143785611) is (5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one is COc1cc(/C=C2\N/C(=N/CCCN=O)NC2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one?
The InChIKey is NSUJJTFQHNNEQG-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-12-10-24(11-20-12)15-5-4-13(9-16(15)27-2)8-14-17(25)23-18(22-14)19-6-3-7-21-26/h4-5,8-11H,3,6-7H2,1-2H3,(H2,19,22,23,25)/b14-8-.
What are the key properties of (5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one?
(5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one has a molecular weight of 368.40 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-nitrosopropylimino)imidazolidin-4-one is sourced from PubChem (CID 143785611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).