1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane

C17H26N2O2 — CID 143534246

IUPAC1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane
SMILESCOc1ccc(N2CCCNCC2)cc1OC1CCCC1
InChIInChI=1S/C17H26N2O2/c1-20-16-8-7-14(19-11-4-9-18-10-12-19)13-17(16)21-15-5-2-3-6-15/h7-8,13,15,18H,2-6,9-12H2,1H3
InChIKeyKYTGRNPCPYWJQH-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.82
Rot. Bonds4

About 1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane

1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane (PubChem CID 143534246) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane
PubChem CID143534246
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane
SMILESCOc1ccc(N2CCCNCC2)cc1OC1CCCC1
InChIInChI=1S/C17H26N2O2/c1-20-16-8-7-14(19-11-4-9-18-10-12-19)13-17(16)21-15-5-2-3-6-15/h7-8,13,15,18H,2-6,9-12H2,1H3
InChIKeyKYTGRNPCPYWJQH-UHFFFAOYSA-N
XLogP2.82
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane?
The IUPAC name of 1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane (CID 143534246) is 1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane.
What is the SMILES notation for 1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane?
The canonical SMILES for 1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane is COc1ccc(N2CCCNCC2)cc1OC1CCCC1.
What is the InChIKey of 1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane?
The InChIKey is KYTGRNPCPYWJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-20-16-8-7-14(19-11-4-9-18-10-12-19)13-17(16)21-15-5-2-3-6-15/h7-8,13,15,18H,2-6,9-12H2,1H3.
What are the key properties of 1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane?
1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane has a molecular weight of 290.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane is sourced from PubChem (CID 143534246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).