1-propan-2-yl-5-[5-(5-propan-2-yl-2,3,4,5-tetrahydroazepin-1-yl)hexan-2-yl]-2,3,4,7-tetrahydroazepine

C24H44N2 — CID 130305584

IUPAC1-propan-2-yl-5-[5-(5-propan-2-yl-2,3,4,5-tetrahydroazepin-1-yl)hexan-2-yl]-2,3,4,7-tetrahydroazepine
SMILESCC(CCC(C)N1C=CC(C(C)C)CCC1)C1=CCN(C(C)C)CCC1
InChIInChI=1S/C24H44N2/c1-19(2)23-9-7-16-26(18-13-23)22(6)12-11-21(5)24-10-8-15-25(17-14-24)20(3)4/h13-14,18-23H,7-12,15-17H2,1-6H3
InChIKeyIZSGXUPSGRLIGQ-UHFFFAOYSA-N
MW360.63 g/mol
LogP6.10
Rot. Bonds7

About 1-propan-2-yl-5-[5-(5-propan-2-yl-2,3,4,5-tetrahydroazepin-1-yl)hexan-2-yl]-2,3,4,7-tetrahydroazepine

1-propan-2-yl-5-[5-(5-propan-2-yl-2,3,4,5-tetrahydroazepin-1-yl)hexan-2-yl]-2,3,4,7-tetrahydroazepine (PubChem CID 130305584) has the molecular formula C24H44N2 and a molecular weight of 360.63 g/mol. Its IUPAC name is 1-propan-2-yl-5-[5-(5-propan-2-yl-2,3,4,5-tetrahydroazepin-1-yl)hexan-2-yl]-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name1-propan-2-yl-5-[5-(5-propan-2-yl-2,3,4,5-tetrahydroazepin-1-yl)hexan-2-yl]-2,3,4,7-tetrahydroazepine
PubChem CID130305584
Molecular FormulaC24H44N2
Molecular Weight360.63 g/mol
Exact Mass360.35
IUPAC Name1-propan-2-yl-5-[5-(5-propan-2-yl-2,3,4,5-tetrahydroazepin-1-yl)hexan-2-yl]-2,3,4,7-tetrahydroazepine
SMILESCC(CCC(C)N1C=CC(C(C)C)CCC1)C1=CCN(C(C)C)CCC1
InChIInChI=1S/C24H44N2/c1-19(2)23-9-7-16-26(18-13-23)22(6)12-11-21(5)24-10-8-15-25(17-14-24)20(3)4/h13-14,18-23H,7-12,15-17H2,1-6H3
InChIKeyIZSGXUPSGRLIGQ-UHFFFAOYSA-N
XLogP6.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-propan-2-yl-5-[5-(5-propan-2-yl-2,3,4,5-tetrahydroazepin-1-yl)hexan-2-yl]-2,3,4,7-tetrahydroazepine?
The IUPAC name of 1-propan-2-yl-5-[5-(5-propan-2-yl-2,3,4,5-tetrahydroazepin-1-yl)hexan-2-yl]-2,3,4,7-tetrahydroazepine (CID 130305584) is 1-propan-2-yl-5-[5-(5-propan-2-yl-2,3,4,5-tetrahydroazepin-1-yl)hexan-2-yl]-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 1-propan-2-yl-5-[5-(5-propan-2-yl-2,3,4,5-tetrahydroazepin-1-yl)hexan-2-yl]-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 1-propan-2-yl-5-[5-(5-propan-2-yl-2,3,4,5-tetrahydroazepin-1-yl)hexan-2-yl]-2,3,4,7-tetrahydroazepine is CC(CCC(C)N1C=CC(C(C)C)CCC1)C1=CCN(C(C)C)CCC1.
What is the InChIKey of 1-propan-2-yl-5-[5-(5-propan-2-yl-2,3,4,5-tetrahydroazepin-1-yl)hexan-2-yl]-2,3,4,7-tetrahydroazepine?
The InChIKey is IZSGXUPSGRLIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2/c1-19(2)23-9-7-16-26(18-13-23)22(6)12-11-21(5)24-10-8-15-25(17-14-24)20(3)4/h13-14,18-23H,7-12,15-17H2,1-6H3.
What are the key properties of 1-propan-2-yl-5-[5-(5-propan-2-yl-2,3,4,5-tetrahydroazepin-1-yl)hexan-2-yl]-2,3,4,7-tetrahydroazepine?
1-propan-2-yl-5-[5-(5-propan-2-yl-2,3,4,5-tetrahydroazepin-1-yl)hexan-2-yl]-2,3,4,7-tetrahydroazepine has a molecular weight of 360.63 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-5-[5-(5-propan-2-yl-2,3,4,5-tetrahydroazepin-1-yl)hexan-2-yl]-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 130305584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).