3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane

C18H30N2O — CID 64942747

IUPAC3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane
SMILESCCC1(CC)CN(c2ccc(OC(C)C)cc2)CCCN1
InChIInChI=1S/C18H30N2O/c1-5-18(6-2)14-20(13-7-12-19-18)16-8-10-17(11-9-16)21-15(3)4/h8-11,15,19H,5-7,12-14H2,1-4H3
InChIKeyDZOZRUVVVMKHGH-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.83
Rot. Bonds5

About 3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane

3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane (PubChem CID 64942747) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane
PubChem CID64942747
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane
SMILESCCC1(CC)CN(c2ccc(OC(C)C)cc2)CCCN1
InChIInChI=1S/C18H30N2O/c1-5-18(6-2)14-20(13-7-12-19-18)16-8-10-17(11-9-16)21-15(3)4/h8-11,15,19H,5-7,12-14H2,1-4H3
InChIKeyDZOZRUVVVMKHGH-UHFFFAOYSA-N
XLogP3.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane?
The IUPAC name of 3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane (CID 64942747) is 3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane is CCC1(CC)CN(c2ccc(OC(C)C)cc2)CCCN1.
What is the InChIKey of 3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane?
The InChIKey is DZOZRUVVVMKHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-5-18(6-2)14-20(13-7-12-19-18)16-8-10-17(11-9-16)21-15(3)4/h8-11,15,19H,5-7,12-14H2,1-4H3.
What are the key properties of 3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane?
3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane has a molecular weight of 290.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane is sourced from PubChem (CID 64942747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).