3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane

C16H24N2O — CID 64941701

IUPAC3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane
SMILESCCOc1ccc(N2CCCNC(C3CC3)C2)cc1
InChIInChI=1S/C16H24N2O/c1-2-19-15-8-6-14(7-9-15)18-11-3-10-17-16(12-18)13-4-5-13/h6-9,13,16-17H,2-5,10-12H2,1H3
InChIKeyTYGQBRBPGQGFLS-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.66
Rot. Bonds4

About 3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane

3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane (PubChem CID 64941701) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane
PubChem CID64941701
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane
SMILESCCOc1ccc(N2CCCNC(C3CC3)C2)cc1
InChIInChI=1S/C16H24N2O/c1-2-19-15-8-6-14(7-9-15)18-11-3-10-17-16(12-18)13-4-5-13/h6-9,13,16-17H,2-5,10-12H2,1H3
InChIKeyTYGQBRBPGQGFLS-UHFFFAOYSA-N
XLogP2.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.66
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-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane (CID 64941701) is 3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane is CCOc1ccc(N2CCCNC(C3CC3)C2)cc1.
What is the InChIKey of 3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane?
The InChIKey is TYGQBRBPGQGFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-2-19-15-8-6-14(7-9-15)18-11-3-10-17-16(12-18)13-4-5-13/h6-9,13,16-17H,2-5,10-12H2,1H3.
What are the key properties of 3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane?
3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane has a molecular weight of 260.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane is sourced from PubChem (CID 64941701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).