4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol

C22H46N2O2 — CID 155031555

IUPAC4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol
SMILESCOC(C)(C)CC(C)(C)CN1CCCN(C(C)(C)CC(C)(C)CO)CC1
InChIInChI=1S/C22H46N2O2/c1-19(2,16-22(7,8)26-9)17-23-11-10-12-24(14-13-23)21(5,6)15-20(3,4)18-25/h25H,10-18H2,1-9H3
InChIKeyQUHZZTGNAMUBBP-UHFFFAOYSA-N
MW370.62 g/mol
LogP4.02
Rot. Bonds9

About 4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol

4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol (PubChem CID 155031555) has the molecular formula C22H46N2O2 and a molecular weight of 370.62 g/mol. Its IUPAC name is 4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol.

Molecular Properties

Compound Name4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol
PubChem CID155031555
Molecular FormulaC22H46N2O2
Molecular Weight370.62 g/mol
Exact Mass370.36
IUPAC Name4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol
SMILESCOC(C)(C)CC(C)(C)CN1CCCN(C(C)(C)CC(C)(C)CO)CC1
InChIInChI=1S/C22H46N2O2/c1-19(2,16-22(7,8)26-9)17-23-11-10-12-24(14-13-23)21(5,6)15-20(3,4)18-25/h25H,10-18H2,1-9H3
InChIKeyQUHZZTGNAMUBBP-UHFFFAOYSA-N
XLogP4.02
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.62
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol?
The IUPAC name of 4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol (CID 155031555) is 4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol.
What is the SMILES notation for 4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol?
The canonical SMILES for 4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol is COC(C)(C)CC(C)(C)CN1CCCN(C(C)(C)CC(C)(C)CO)CC1.
What is the InChIKey of 4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol?
The InChIKey is QUHZZTGNAMUBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O2/c1-19(2,16-22(7,8)26-9)17-23-11-10-12-24(14-13-23)21(5,6)15-20(3,4)18-25/h25H,10-18H2,1-9H3.
What are the key properties of 4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol?
4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol has a molecular weight of 370.62 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol is sourced from PubChem (CID 155031555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).