1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane

C20H42N2O — CID 155031343

IUPAC1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane
SMILESCCCC(C)(C)N1CCCN(CC(C)(C)CC(C)(C)OC)CC1
InChIInChI=1S/C20H42N2O/c1-9-11-19(4,5)22-13-10-12-21(14-15-22)17-18(2,3)16-20(6,7)23-8/h9-17H2,1-8H3
InChIKeyPVDYEADYLGKGIX-UHFFFAOYSA-N
MW326.57 g/mol
LogP4.41
Rot. Bonds8

About 1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane

1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane (PubChem CID 155031343) has the molecular formula C20H42N2O and a molecular weight of 326.57 g/mol. Its IUPAC name is 1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane
PubChem CID155031343
Molecular FormulaC20H42N2O
Molecular Weight326.57 g/mol
Exact Mass326.33
IUPAC Name1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane
SMILESCCCC(C)(C)N1CCCN(CC(C)(C)CC(C)(C)OC)CC1
InChIInChI=1S/C20H42N2O/c1-9-11-19(4,5)22-13-10-12-21(14-15-22)17-18(2,3)16-20(6,7)23-8/h9-17H2,1-8H3
InChIKeyPVDYEADYLGKGIX-UHFFFAOYSA-N
XLogP4.41
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.57
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane?
The IUPAC name of 1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane (CID 155031343) is 1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane?
The canonical SMILES for 1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane is CCCC(C)(C)N1CCCN(CC(C)(C)CC(C)(C)OC)CC1.
What is the InChIKey of 1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane?
The InChIKey is PVDYEADYLGKGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2O/c1-9-11-19(4,5)22-13-10-12-21(14-15-22)17-18(2,3)16-20(6,7)23-8/h9-17H2,1-8H3.
What are the key properties of 1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane?
1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane has a molecular weight of 326.57 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane is sourced from PubChem (CID 155031343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).