ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane

C31H72N2O — CID 165137891

IUPACethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane
SMILESCC.CC.CC.CC.CCC(C)(C)CC(C)(C)N1CCCN(CC(C)(C)CC(C)(C)OC)CC1
InChIInChI=1S/C23H48N2O.4C2H6/c1-11-20(2,3)17-22(6,7)25-14-12-13-24(15-16-25)19-21(4,5)18-23(8,9)26-10;4*1-2/h11-19H2,1-10H3;4*1-2H3
InChIKeyXNJZYEYQNJBPDQ-UHFFFAOYSA-N
MW488.93 g/mol
LogP9.55
Rot. Bonds9

About ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane

ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane (PubChem CID 165137891) has the molecular formula C31H72N2O and a molecular weight of 488.93 g/mol. Its IUPAC name is ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane.

Molecular Properties

Compound Nameethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane
PubChem CID165137891
Molecular FormulaC31H72N2O
Molecular Weight488.93 g/mol
Exact Mass488.56
IUPAC Nameethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane
SMILESCC.CC.CC.CC.CCC(C)(C)CC(C)(C)N1CCCN(CC(C)(C)CC(C)(C)OC)CC1
InChIInChI=1S/C23H48N2O.4C2H6/c1-11-20(2,3)17-22(6,7)25-14-12-13-24(15-16-25)19-21(4,5)18-23(8,9)26-10;4*1-2/h11-19H2,1-10H3;4*1-2H3
InChIKeyXNJZYEYQNJBPDQ-UHFFFAOYSA-N
XLogP9.55
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.93
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane with MolForge

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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
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
1-(5-Methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane
CID 156867104
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 ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane?
The IUPAC name of ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane (CID 165137891) is ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane.
What is the SMILES notation for ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane?
The canonical SMILES for ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane is CC.CC.CC.CC.CCC(C)(C)CC(C)(C)N1CCCN(CC(C)(C)CC(C)(C)OC)CC1.
What is the InChIKey of ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane?
The InChIKey is XNJZYEYQNJBPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2O.4C2H6/c1-11-20(2,3)17-22(6,7)25-14-12-13-24(15-16-25)19-21(4,5)18-23(8,9)26-10;4*1-2/h11-19H2,1-10H3;4*1-2H3.
What are the key properties of ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane?
ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane has a molecular weight of 488.93 g/mol, XLogP of 9.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane is sourced from PubChem (CID 165137891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).