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

C23H46N2 — CID 137482059

IUPAC4-[2-(1-ethylazepan-2-yl)propyl]-1,2-di(propan-2-yl)azepane
SMILESCCN1CCCCCC1C(C)CC1CCCN(C(C)C)C(C(C)C)C1
InChIInChI=1S/C23H46N2/c1-7-24-14-10-8-9-13-22(24)20(6)16-21-12-11-15-25(19(4)5)23(17-21)18(2)3/h18-23H,7-17H2,1-6H3
InChIKeyMFHGUYTYPFTTTF-UHFFFAOYSA-N
MW350.64 g/mol
LogP5.81
Rot. Bonds6

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

4-[2-(1-ethylazepan-2-yl)propyl]-1,2-di(propan-2-yl)azepane (PubChem CID 137482059) has the molecular formula C23H46N2 and a molecular weight of 350.64 g/mol. Its IUPAC name is 4-[2-(1-ethylazepan-2-yl)propyl]-1,2-di(propan-2-yl)azepane.

Molecular Properties

Compound Name4-[2-(1-ethylazepan-2-yl)propyl]-1,2-di(propan-2-yl)azepane
PubChem CID137482059
Molecular FormulaC23H46N2
Molecular Weight350.64 g/mol
Exact Mass350.37
IUPAC Name4-[2-(1-ethylazepan-2-yl)propyl]-1,2-di(propan-2-yl)azepane
SMILESCCN1CCCCCC1C(C)CC1CCCN(C(C)C)C(C(C)C)C1
InChIInChI=1S/C23H46N2/c1-7-24-14-10-8-9-13-22(24)20(6)16-21-12-11-15-25(19(4)5)23(17-21)18(2)3/h18-23H,7-17H2,1-6H3
InChIKeyMFHGUYTYPFTTTF-UHFFFAOYSA-N
XLogP5.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.64
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethylazepan-2-yl)propyl]-1,2-di(propan-2-yl)azepane?
The IUPAC name of 4-[2-(1-ethylazepan-2-yl)propyl]-1,2-di(propan-2-yl)azepane (CID 137482059) is 4-[2-(1-ethylazepan-2-yl)propyl]-1,2-di(propan-2-yl)azepane.
What is the SMILES notation for 4-[2-(1-ethylazepan-2-yl)propyl]-1,2-di(propan-2-yl)azepane?
The canonical SMILES for 4-[2-(1-ethylazepan-2-yl)propyl]-1,2-di(propan-2-yl)azepane is CCN1CCCCCC1C(C)CC1CCCN(C(C)C)C(C(C)C)C1.
What is the InChIKey of 4-[2-(1-ethylazepan-2-yl)propyl]-1,2-di(propan-2-yl)azepane?
The InChIKey is MFHGUYTYPFTTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2/c1-7-24-14-10-8-9-13-22(24)20(6)16-21-12-11-15-25(19(4)5)23(17-21)18(2)3/h18-23H,7-17H2,1-6H3.
What are the key properties of 4-[2-(1-ethylazepan-2-yl)propyl]-1,2-di(propan-2-yl)azepane?
4-[2-(1-ethylazepan-2-yl)propyl]-1,2-di(propan-2-yl)azepane has a molecular weight of 350.64 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethylazepan-2-yl)propyl]-1,2-di(propan-2-yl)azepane is sourced from PubChem (CID 137482059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).