1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane

C23H48N2O2 — CID 156867104

IUPAC1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane
SMILESCOCC(C)(C)CC(C)(C)N1CCCN(CC(C)(C)CC(C)(C)OC)CC1
InChIInChI=1S/C23H48N2O2/c1-20(2,17-23(7,8)27-10)18-24-12-11-13-25(15-14-24)22(5,6)16-21(3,4)19-26-9/h11-19H2,1-10H3
InChIKeyMZXZXULSXMQDPE-UHFFFAOYSA-N
MW384.65 g/mol
LogP4.68
Rot. Bonds10

About 1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane

1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane (PubChem CID 156867104) has the molecular formula C23H48N2O2 and a molecular weight of 384.65 g/mol. Its IUPAC name is 1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane
PubChem CID156867104
Molecular FormulaC23H48N2O2
Molecular Weight384.65 g/mol
Exact Mass384.37
IUPAC Name1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane
SMILESCOCC(C)(C)CC(C)(C)N1CCCN(CC(C)(C)CC(C)(C)OC)CC1
InChIInChI=1S/C23H48N2O2/c1-20(2,17-23(7,8)27-10)18-24-12-11-13-25(15-14-24)22(5,6)16-21(3,4)19-26-9/h11-19H2,1-10H3
InChIKeyMZXZXULSXMQDPE-UHFFFAOYSA-N
XLogP4.68
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.65
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane
CID 142409733
1-(4-Methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane
CID 142409734
1-(4-Methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane
CID 155031343
4-[4-(4-Methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol
CID 155031555
Ethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane
CID 156867103
ethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine
CID 156867141
Ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane
CID 165137891
4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine
CID 156867142

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane?
The IUPAC name of 1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane (CID 156867104) is 1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane?
The canonical SMILES for 1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane is COCC(C)(C)CC(C)(C)N1CCCN(CC(C)(C)CC(C)(C)OC)CC1.
What is the InChIKey of 1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane?
The InChIKey is MZXZXULSXMQDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2O2/c1-20(2,17-23(7,8)27-10)18-24-12-11-13-25(15-14-24)22(5,6)16-21(3,4)19-26-9/h11-19H2,1-10H3.
What are the key properties of 1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane?
1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane has a molecular weight of 384.65 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane is sourced from PubChem (CID 156867104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).