1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione

C19H25N5O3 — CID 7309641

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCC2=CCCCC2)C(=O)C1/C=N/CCCn1ccnc1
InChIInChI=1S/C19H25N5O3/c25-17-16(13-20-8-4-10-23-12-9-21-14-23)18(26)24(19(27)22-17)11-7-15-5-2-1-3-6-15/h5,9,12-14,16H,1-4,6-8,10-11H2,(H,22,25,27)/b20-13+
InChIKeySGUAUGWYPOKIBL-DEDYPNTBSA-N
MW371.44 g/mol
LogP1.93
Rot. Bonds8

About 1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione

1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7309641) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7309641
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCC2=CCCCC2)C(=O)C1/C=N/CCCn1ccnc1
InChIInChI=1S/C19H25N5O3/c25-17-16(13-20-8-4-10-23-12-9-21-14-23)18(26)24(19(27)22-17)11-7-15-5-2-1-3-6-15/h5,9,12-14,16H,1-4,6-8,10-11H2,(H,22,25,27)/b20-13+
InChIKeySGUAUGWYPOKIBL-DEDYPNTBSA-N
XLogP1.93
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7309641) is 1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(CCC2=CCCCC2)C(=O)C1/C=N/CCCn1ccnc1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is SGUAUGWYPOKIBL-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H25N5O3/c25-17-16(13-20-8-4-10-23-12-9-21-14-23)18(26)24(19(27)22-17)11-7-15-5-2-1-3-6-15/h5,9,12-14,16H,1-4,6-8,10-11H2,(H,22,25,27)/b20-13+.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 371.44 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7309641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).