1,2-di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane

C24H48N2 — CID 130314651

IUPAC1,2-di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane
SMILESCC(C)C1CC(CC(C)C2CCCCCN2C(C)C)CCCN1C(C)C
InChIInChI=1S/C24H48N2/c1-18(2)24-17-22(12-11-15-26(24)20(5)6)16-21(7)23-13-9-8-10-14-25(23)19(3)4/h18-24H,8-17H2,1-7H3
InChIKeyLWXQHTMVFOHIBG-UHFFFAOYSA-N
MW364.66 g/mol
LogP6.20
Rot. Bonds6

About 1,2-di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane

1,2-di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane (PubChem CID 130314651) has the molecular formula C24H48N2 and a molecular weight of 364.66 g/mol. Its IUPAC name is 1,2-di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane.

Molecular Properties

Compound Name1,2-di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane
PubChem CID130314651
Molecular FormulaC24H48N2
Molecular Weight364.66 g/mol
Exact Mass364.38
IUPAC Name1,2-di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane
SMILESCC(C)C1CC(CC(C)C2CCCCCN2C(C)C)CCCN1C(C)C
InChIInChI=1S/C24H48N2/c1-18(2)24-17-22(12-11-15-26(24)20(5)6)16-21(7)23-13-9-8-10-14-25(23)19(3)4/h18-24H,8-17H2,1-7H3
InChIKeyLWXQHTMVFOHIBG-UHFFFAOYSA-N
XLogP6.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.66
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane?
The IUPAC name of 1,2-di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane (CID 130314651) is 1,2-di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane.
What is the SMILES notation for 1,2-di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane?
The canonical SMILES for 1,2-di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane is CC(C)C1CC(CC(C)C2CCCCCN2C(C)C)CCCN1C(C)C.
What is the InChIKey of 1,2-di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane?
The InChIKey is LWXQHTMVFOHIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N2/c1-18(2)24-17-22(12-11-15-26(24)20(5)6)16-21(7)23-13-9-8-10-14-25(23)19(3)4/h18-24H,8-17H2,1-7H3.
What are the key properties of 1,2-di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane?
1,2-di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane has a molecular weight of 364.66 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane is sourced from PubChem (CID 130314651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).