(5Z)-5-[[4-(azepan-1-ylmethyl)phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione

C29H29N3O3 — CID 15983862

IUPAC(5Z)-5-[[4-(azepan-1-ylmethyl)phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione
SMILESO=C1N/C(=C\c2ccc(CN3CCCCCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H29N3O3/c33-28-27(20-22-10-12-23(13-11-22)21-31-18-6-1-2-7-19-31)30-29(34)32(28)24-14-16-26(17-15-24)35-25-8-4-3-5-9-25/h3-5,8-17,20H,1-2,6-7,18-19,21H2,(H,30,34)/b27-20-
InChIKeyNKIPJOUJGLUDSA-OOAXWGSJSA-N
MW467.57 g/mol
LogP5.95
Rot. Bonds6

About (5Z)-5-[[4-(azepan-1-ylmethyl)phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione

(5Z)-5-[[4-(azepan-1-ylmethyl)phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione (PubChem CID 15983862) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is (5Z)-5-[[4-(azepan-1-ylmethyl)phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-(azepan-1-ylmethyl)phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione
PubChem CID15983862
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name(5Z)-5-[[4-(azepan-1-ylmethyl)phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione
SMILESO=C1N/C(=C\c2ccc(CN3CCCCCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H29N3O3/c33-28-27(20-22-10-12-23(13-11-22)21-31-18-6-1-2-7-19-31)30-29(34)32(28)24-14-16-26(17-15-24)35-25-8-4-3-5-9-25/h3-5,8-17,20H,1-2,6-7,18-19,21H2,(H,30,34)/b27-20-
InChIKeyNKIPJOUJGLUDSA-OOAXWGSJSA-N
XLogP5.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (5Z)-5-[[4-(azepan-1-ylmethyl)phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-(azepan-1-ylmethyl)phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione (CID 15983862) is (5Z)-5-[[4-(azepan-1-ylmethyl)phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-(azepan-1-ylmethyl)phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-(azepan-1-ylmethyl)phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione is O=C1N/C(=C\c2ccc(CN3CCCCCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (5Z)-5-[[4-(azepan-1-ylmethyl)phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione?
The InChIKey is NKIPJOUJGLUDSA-OOAXWGSJSA-N. The full InChI is InChI=1S/C29H29N3O3/c33-28-27(20-22-10-12-23(13-11-22)21-31-18-6-1-2-7-19-31)30-29(34)32(28)24-14-16-26(17-15-24)35-25-8-4-3-5-9-25/h3-5,8-17,20H,1-2,6-7,18-19,21H2,(H,30,34)/b27-20-.
What are the key properties of (5Z)-5-[[4-(azepan-1-ylmethyl)phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione?
(5Z)-5-[[4-(azepan-1-ylmethyl)phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione has a molecular weight of 467.57 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(azepan-1-ylmethyl)phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 15983862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).