(5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione

C21H22N4O4 — CID 68613540

IUPAC(5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione
SMILESCN1CCCN(C(=O)c2ccc(-c3ccc(/C=C4/NC(=O)NC4=O)o3)cc2)CC1
InChIInChI=1S/C21H22N4O4/c1-24-9-2-10-25(12-11-24)20(27)15-5-3-14(4-6-15)18-8-7-16(29-18)13-17-19(26)23-21(28)22-17/h3-8,13H,2,9-12H2,1H3,(H2,22,23,26,28)/b17-13+
InChIKeyCPNJPQKPCWTMAL-GHRIWEEISA-N
MW394.43 g/mol
LogP1.90
Rot. Bonds3

About (5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione

(5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione (PubChem CID 68613540) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione
PubChem CID68613540
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione
SMILESCN1CCCN(C(=O)c2ccc(-c3ccc(/C=C4/NC(=O)NC4=O)o3)cc2)CC1
InChIInChI=1S/C21H22N4O4/c1-24-9-2-10-25(12-11-24)20(27)15-5-3-14(4-6-15)18-8-7-16(29-18)13-17-19(26)23-21(28)22-17/h3-8,13H,2,9-12H2,1H3,(H2,22,23,26,28)/b17-13+
InChIKeyCPNJPQKPCWTMAL-GHRIWEEISA-N
XLogP1.90
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 59635525
5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride
CID 131706461
(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60628706
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 50872622
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223
4-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one
CID 103763244
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118775973
2-(morpholine-4-carbonyl)-3-[5-[4-(morpholine-4-carbonyl)phenyl]furan-2-yl]prop-2-enenitrile
CID 3995596
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 171132211

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione (CID 68613540) is (5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione is CN1CCCN(C(=O)c2ccc(-c3ccc(/C=C4/NC(=O)NC4=O)o3)cc2)CC1.
What is the InChIKey of (5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione?
The InChIKey is CPNJPQKPCWTMAL-GHRIWEEISA-N. The full InChI is InChI=1S/C21H22N4O4/c1-24-9-2-10-25(12-11-24)20(27)15-5-3-14(4-6-15)18-8-7-16(29-18)13-17-19(26)23-21(28)22-17/h3-8,13H,2,9-12H2,1H3,(H2,22,23,26,28)/b17-13+.
What are the key properties of (5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione?
(5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione has a molecular weight of 394.43 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 68613540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).