1-cyclopentyl-4-(3-imidazol-1-ylpropyl)-1,4-diazepane

C16H28N4 — CID 86782337

IUPAC1-cyclopentyl-4-(3-imidazol-1-ylpropyl)-1,4-diazepane
SMILESc1cn(CCCN2CCCN(C3CCCC3)CC2)cn1
InChIInChI=1S/C16H28N4/c1-2-6-16(5-1)20-11-4-9-18(13-14-20)8-3-10-19-12-7-17-15-19/h7,12,15-16H,1-6,8-11,13-14H2
InChIKeyPICDMTMJUCEHKV-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.22
Rot. Bonds5

About 1-cyclopentyl-4-(3-imidazol-1-ylpropyl)-1,4-diazepane

1-cyclopentyl-4-(3-imidazol-1-ylpropyl)-1,4-diazepane (PubChem CID 86782337) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-cyclopentyl-4-(3-imidazol-1-ylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-cyclopentyl-4-(3-imidazol-1-ylpropyl)-1,4-diazepane
PubChem CID86782337
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name1-cyclopentyl-4-(3-imidazol-1-ylpropyl)-1,4-diazepane
SMILESc1cn(CCCN2CCCN(C3CCCC3)CC2)cn1
InChIInChI=1S/C16H28N4/c1-2-6-16(5-1)20-11-4-9-18(13-14-20)8-3-10-19-12-7-17-15-19/h7,12,15-16H,1-6,8-11,13-14H2
InChIKeyPICDMTMJUCEHKV-UHFFFAOYSA-N
XLogP2.22
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-(3-imidazol-1-ylpropyl)-1,4-diazepane?
The IUPAC name of 1-cyclopentyl-4-(3-imidazol-1-ylpropyl)-1,4-diazepane (CID 86782337) is 1-cyclopentyl-4-(3-imidazol-1-ylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-cyclopentyl-4-(3-imidazol-1-ylpropyl)-1,4-diazepane?
The canonical SMILES for 1-cyclopentyl-4-(3-imidazol-1-ylpropyl)-1,4-diazepane is c1cn(CCCN2CCCN(C3CCCC3)CC2)cn1.
What is the InChIKey of 1-cyclopentyl-4-(3-imidazol-1-ylpropyl)-1,4-diazepane?
The InChIKey is PICDMTMJUCEHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-2-6-16(5-1)20-11-4-9-18(13-14-20)8-3-10-19-12-7-17-15-19/h7,12,15-16H,1-6,8-11,13-14H2.
What are the key properties of 1-cyclopentyl-4-(3-imidazol-1-ylpropyl)-1,4-diazepane?
1-cyclopentyl-4-(3-imidazol-1-ylpropyl)-1,4-diazepane has a molecular weight of 276.43 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-(3-imidazol-1-ylpropyl)-1,4-diazepane is sourced from PubChem (CID 86782337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).