3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane

C12H22N4 — CID 64949409

IUPAC3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane
SMILESCn1ccnc1CN1CCCNC(C)(C)C1
InChIInChI=1S/C12H22N4/c1-12(2)10-16(7-4-5-14-12)9-11-13-6-8-15(11)3/h6,8,14H,4-5,7,9-10H2,1-3H3
InChIKeyUWAIJCCGMREPJP-UHFFFAOYSA-N
MW222.34 g/mol
LogP0.99
Rot. Bonds2

About 3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane

3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane (PubChem CID 64949409) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane
PubChem CID64949409
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane
SMILESCn1ccnc1CN1CCCNC(C)(C)C1
InChIInChI=1S/C12H22N4/c1-12(2)10-16(7-4-5-14-12)9-11-13-6-8-15(11)3/h6,8,14H,4-5,7,9-10H2,1-3H3
InChIKeyUWAIJCCGMREPJP-UHFFFAOYSA-N
XLogP0.99
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

11-[(1-methylimidazol-2-yl)methyl]-7,11-diazaspiro[5.6]dodecane
CID 64949408
(3R)-3-fluoro-3-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidine
CID 129488138
2-[(1-methylimidazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptane
CID 171533329
9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 131655738
3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane
CID 64948748
3,3-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 64950592
3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane
CID 64869288
1-[(3-ethyl-2-pyridinyl)methyl]-3,3-dimethyl-1,4-diazepane
CID 82745597
3,3-dimethyl-1-(2-pyridin-2-ylethyl)-1,4-diazepane
CID 64942804
2-[(3,3-dimethylpiperazin-1-yl)methyl]pyrimidine
CID 64831656
9-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecane
CID 97484524
1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane
CID 64871072

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane (CID 64949409) is 3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane is Cn1ccnc1CN1CCCNC(C)(C)C1.
What is the InChIKey of 3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane?
The InChIKey is UWAIJCCGMREPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-12(2)10-16(7-4-5-14-12)9-11-13-6-8-15(11)3/h6,8,14H,4-5,7,9-10H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane?
3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane has a molecular weight of 222.34 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 64949409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).