1-(2,3,4,7-tetrahydro-1H-azepin-2-yl)-1,4-diazepane

C11H21N3 — CID 57480985

IUPAC1-(2,3,4,7-tetrahydro-1H-azepin-2-yl)-1,4-diazepane
SMILESC1=CCNC(N2CCCNCC2)CC1
InChIInChI=1S/C11H21N3/c1-2-5-11(13-7-3-1)14-9-4-6-12-8-10-14/h1,3,11-13H,2,4-10H2
InChIKeyCFVPMKPRIAYBDB-UHFFFAOYSA-N
MW195.31 g/mol
LogP0.55
Rot. Bonds1

About 1-(2,3,4,7-tetrahydro-1H-azepin-2-yl)-1,4-diazepane

1-(2,3,4,7-tetrahydro-1H-azepin-2-yl)-1,4-diazepane (PubChem CID 57480985) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(2,3,4,7-tetrahydro-1H-azepin-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2,3,4,7-tetrahydro-1H-azepin-2-yl)-1,4-diazepane
PubChem CID57480985
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name1-(2,3,4,7-tetrahydro-1H-azepin-2-yl)-1,4-diazepane
SMILESC1=CCNC(N2CCCNCC2)CC1
InChIInChI=1S/C11H21N3/c1-2-5-11(13-7-3-1)14-9-4-6-12-8-10-14/h1,3,11-13H,2,4-10H2
InChIKeyCFVPMKPRIAYBDB-UHFFFAOYSA-N
XLogP0.55
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 50.55
H-Bond Donors ≤ 52
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 1-(2,3,4,7-tetrahydro-1H-azepin-2-yl)-1,4-diazepane?
The IUPAC name of 1-(2,3,4,7-tetrahydro-1H-azepin-2-yl)-1,4-diazepane (CID 57480985) is 1-(2,3,4,7-tetrahydro-1H-azepin-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-(2,3,4,7-tetrahydro-1H-azepin-2-yl)-1,4-diazepane?
The canonical SMILES for 1-(2,3,4,7-tetrahydro-1H-azepin-2-yl)-1,4-diazepane is C1=CCNC(N2CCCNCC2)CC1.
What is the InChIKey of 1-(2,3,4,7-tetrahydro-1H-azepin-2-yl)-1,4-diazepane?
The InChIKey is CFVPMKPRIAYBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-2-5-11(13-7-3-1)14-9-4-6-12-8-10-14/h1,3,11-13H,2,4-10H2.
What are the key properties of 1-(2,3,4,7-tetrahydro-1H-azepin-2-yl)-1,4-diazepane?
1-(2,3,4,7-tetrahydro-1H-azepin-2-yl)-1,4-diazepane has a molecular weight of 195.31 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,7-tetrahydro-1H-azepin-2-yl)-1,4-diazepane is sourced from PubChem (CID 57480985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).