4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol

C14H25N3O — CID 107408129

IUPAC4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol
SMILESCC(C)n1cncc1CN1CCCC(C)(O)CC1
InChIInChI=1S/C14H25N3O/c1-12(2)17-11-15-9-13(17)10-16-7-4-5-14(3,18)6-8-16/h9,11-12,18H,4-8,10H2,1-3H3
InChIKeyMRWXAYGXMJXDKQ-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.20
Rot. Bonds3

About 4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol

4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol (PubChem CID 107408129) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol
PubChem CID107408129
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol
SMILESCC(C)n1cncc1CN1CCCC(C)(O)CC1
InChIInChI=1S/C14H25N3O/c1-12(2)17-11-15-9-13(17)10-16-7-4-5-14(3,18)6-8-16/h9,11-12,18H,4-8,10H2,1-3H3
InChIKeyMRWXAYGXMJXDKQ-UHFFFAOYSA-N
XLogP2.20
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol?
The IUPAC name of 4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol (CID 107408129) is 4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol.
What is the SMILES notation for 4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol?
The canonical SMILES for 4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol is CC(C)n1cncc1CN1CCCC(C)(O)CC1.
What is the InChIKey of 4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol?
The InChIKey is MRWXAYGXMJXDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-12(2)17-11-15-9-13(17)10-16-7-4-5-14(3,18)6-8-16/h9,11-12,18H,4-8,10H2,1-3H3.
What are the key properties of 4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol?
4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol has a molecular weight of 251.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol is sourced from PubChem (CID 107408129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).