5-[[3-(azepan-1-ylmethyl)-2-hydroxyphenyl]methylidene]-3-benzylimidazolidine-2,4-dione;hydrochloride

C24H28ClN3O3 — CID 139705073

IUPAC5-[[3-(azepan-1-ylmethyl)-2-hydroxyphenyl]methylidene]-3-benzylimidazolidine-2,4-dione;hydrochloride
SMILESCl.O=C1NC(=Cc2cccc(CN3CCCCCC3)c2O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H27N3O3.ClH/c28-22-19(11-8-12-20(22)17-26-13-6-1-2-7-14-26)15-21-23(29)27(24(30)25-21)16-18-9-4-3-5-10-18;/h3-5,8-12,15,28H,1-2,6-7,13-14,16-17H2,(H,25,30);1H
InChIKeyFZAYTNICJJUNCM-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.28
Rot. Bonds5

About 5-[[3-(azepan-1-ylmethyl)-2-hydroxyphenyl]methylidene]-3-benzylimidazolidine-2,4-dione;hydrochloride

5-[[3-(azepan-1-ylmethyl)-2-hydroxyphenyl]methylidene]-3-benzylimidazolidine-2,4-dione;hydrochloride (PubChem CID 139705073) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 5-[[3-(azepan-1-ylmethyl)-2-hydroxyphenyl]methylidene]-3-benzylimidazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-[[3-(azepan-1-ylmethyl)-2-hydroxyphenyl]methylidene]-3-benzylimidazolidine-2,4-dione;hydrochloride
PubChem CID139705073
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name5-[[3-(azepan-1-ylmethyl)-2-hydroxyphenyl]methylidene]-3-benzylimidazolidine-2,4-dione;hydrochloride
SMILESCl.O=C1NC(=Cc2cccc(CN3CCCCCC3)c2O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H27N3O3.ClH/c28-22-19(11-8-12-20(22)17-26-13-6-1-2-7-14-26)15-21-23(29)27(24(30)25-21)16-18-9-4-3-5-10-18;/h3-5,8-12,15,28H,1-2,6-7,13-14,16-17H2,(H,25,30);1H
InChIKeyFZAYTNICJJUNCM-UHFFFAOYSA-N
XLogP4.28
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-benzyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 126258499
(5Z)-3-benzyl-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126261275
(5Z)-3-benzyl-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 6535657
(5E)-3-benzyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126244564
3-[(2-fluorophenyl)methyl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3345892
(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126110932
(5Z)-3-[(4-bromophenyl)methyl]-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 6525391
(5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 25250588
(5E)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]imidazolidine-2,4-dione
CID 68648545
3-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)methylidene]imidazolidine-2,4-dione
CID 2927735
(5E)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126213828
(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126016951

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(azepan-1-ylmethyl)-2-hydroxyphenyl]methylidene]-3-benzylimidazolidine-2,4-dione;hydrochloride?
The IUPAC name of 5-[[3-(azepan-1-ylmethyl)-2-hydroxyphenyl]methylidene]-3-benzylimidazolidine-2,4-dione;hydrochloride (CID 139705073) is 5-[[3-(azepan-1-ylmethyl)-2-hydroxyphenyl]methylidene]-3-benzylimidazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-[[3-(azepan-1-ylmethyl)-2-hydroxyphenyl]methylidene]-3-benzylimidazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 5-[[3-(azepan-1-ylmethyl)-2-hydroxyphenyl]methylidene]-3-benzylimidazolidine-2,4-dione;hydrochloride is Cl.O=C1NC(=Cc2cccc(CN3CCCCCC3)c2O)C(=O)N1Cc1ccccc1.
What is the InChIKey of 5-[[3-(azepan-1-ylmethyl)-2-hydroxyphenyl]methylidene]-3-benzylimidazolidine-2,4-dione;hydrochloride?
The InChIKey is FZAYTNICJJUNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3.ClH/c28-22-19(11-8-12-20(22)17-26-13-6-1-2-7-14-26)15-21-23(29)27(24(30)25-21)16-18-9-4-3-5-10-18;/h3-5,8-12,15,28H,1-2,6-7,13-14,16-17H2,(H,25,30);1H.
What are the key properties of 5-[[3-(azepan-1-ylmethyl)-2-hydroxyphenyl]methylidene]-3-benzylimidazolidine-2,4-dione;hydrochloride?
5-[[3-(azepan-1-ylmethyl)-2-hydroxyphenyl]methylidene]-3-benzylimidazolidine-2,4-dione;hydrochloride has a molecular weight of 441.96 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(azepan-1-ylmethyl)-2-hydroxyphenyl]methylidene]-3-benzylimidazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 139705073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).