4-[4-(2,4,4-trimethylpentan-2-yl)cyclohex-3-en-1-yl]oxy-5,6,7,8-tetrahydroquinazoline

C22H34N2O — CID 15790718

IUPAC4-[4-(2,4,4-trimethylpentan-2-yl)cyclohex-3-en-1-yl]oxy-5,6,7,8-tetrahydroquinazoline
SMILESCC(C)(C)CC(C)(C)C1=CCC(Oc2ncnc3c2CCCC3)CC1
InChIInChI=1S/C22H34N2O/c1-21(2,3)14-22(4,5)16-10-12-17(13-11-16)25-20-18-8-6-7-9-19(18)23-15-24-20/h10,15,17H,6-9,11-14H2,1-5H3
InChIKeyMAPLWGCWQBCXME-UHFFFAOYSA-N
MW342.53 g/mol
LogP5.68
Rot. Bonds4

About 4-[4-(2,4,4-trimethylpentan-2-yl)cyclohex-3-en-1-yl]oxy-5,6,7,8-tetrahydroquinazoline

4-[4-(2,4,4-trimethylpentan-2-yl)cyclohex-3-en-1-yl]oxy-5,6,7,8-tetrahydroquinazoline (PubChem CID 15790718) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is 4-[4-(2,4,4-trimethylpentan-2-yl)cyclohex-3-en-1-yl]oxy-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-[4-(2,4,4-trimethylpentan-2-yl)cyclohex-3-en-1-yl]oxy-5,6,7,8-tetrahydroquinazoline
PubChem CID15790718
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name4-[4-(2,4,4-trimethylpentan-2-yl)cyclohex-3-en-1-yl]oxy-5,6,7,8-tetrahydroquinazoline
SMILESCC(C)(C)CC(C)(C)C1=CCC(Oc2ncnc3c2CCCC3)CC1
InChIInChI=1S/C22H34N2O/c1-21(2,3)14-22(4,5)16-10-12-17(13-11-16)25-20-18-8-6-7-9-19(18)23-15-24-20/h10,15,17H,6-9,11-14H2,1-5H3
InChIKeyMAPLWGCWQBCXME-UHFFFAOYSA-N
XLogP5.68
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4,4-trimethylpentan-2-yl)cyclohex-3-en-1-yl]oxy-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-[4-(2,4,4-trimethylpentan-2-yl)cyclohex-3-en-1-yl]oxy-5,6,7,8-tetrahydroquinazoline (CID 15790718) is 4-[4-(2,4,4-trimethylpentan-2-yl)cyclohex-3-en-1-yl]oxy-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-[4-(2,4,4-trimethylpentan-2-yl)cyclohex-3-en-1-yl]oxy-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-[4-(2,4,4-trimethylpentan-2-yl)cyclohex-3-en-1-yl]oxy-5,6,7,8-tetrahydroquinazoline is CC(C)(C)CC(C)(C)C1=CCC(Oc2ncnc3c2CCCC3)CC1.
What is the InChIKey of 4-[4-(2,4,4-trimethylpentan-2-yl)cyclohex-3-en-1-yl]oxy-5,6,7,8-tetrahydroquinazoline?
The InChIKey is MAPLWGCWQBCXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O/c1-21(2,3)14-22(4,5)16-10-12-17(13-11-16)25-20-18-8-6-7-9-19(18)23-15-24-20/h10,15,17H,6-9,11-14H2,1-5H3.
What are the key properties of 4-[4-(2,4,4-trimethylpentan-2-yl)cyclohex-3-en-1-yl]oxy-5,6,7,8-tetrahydroquinazoline?
4-[4-(2,4,4-trimethylpentan-2-yl)cyclohex-3-en-1-yl]oxy-5,6,7,8-tetrahydroquinazoline has a molecular weight of 342.53 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4,4-trimethylpentan-2-yl)cyclohex-3-en-1-yl]oxy-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 15790718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).