3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane

C14H26N4 — CID 64871624

IUPAC3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
SMILESCCC1(C)CN(Cc2cnn(C)c2)C(C)CCN1
InChIInChI=1S/C14H26N4/c1-5-14(3)11-18(12(2)6-7-15-14)10-13-8-16-17(4)9-13/h8-9,12,15H,5-7,10-11H2,1-4H3
InChIKeyIXWUDMUXJRUHFW-UHFFFAOYSA-N
MW250.39 g/mol
LogP1.77
Rot. Bonds3

About 3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane

3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane (PubChem CID 64871624) has the molecular formula C14H26N4 and a molecular weight of 250.39 g/mol. Its IUPAC name is 3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
PubChem CID64871624
Molecular FormulaC14H26N4
Molecular Weight250.39 g/mol
Exact Mass250.22
IUPAC Name3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
SMILESCCC1(C)CN(Cc2cnn(C)c2)C(C)CCN1
InChIInChI=1S/C14H26N4/c1-5-14(3)11-18(12(2)6-7-15-14)10-13-8-16-17(4)9-13/h8-9,12,15H,5-7,10-11H2,1-4H3
InChIKeyIXWUDMUXJRUHFW-UHFFFAOYSA-N
XLogP1.77
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5,5-trimethyl-1-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 64839289
3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane
CID 107056288
1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871428
3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane
CID 64871055
3-ethyl-3,7-dimethyl-1-(pyridin-2-ylmethyl)-1,4-diazepane
CID 64871240
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64871622
1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871029
2-[(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)methyl]imidazo[1,2-a]pyridine
CID 64871260
2-cyclopropyl-5,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 64839337
2-cyclopropyl-5,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 64861983
7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
CID 64872168
3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane
CID 64870853

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane?
The IUPAC name of 3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane (CID 64871624) is 3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane?
The canonical SMILES for 3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane is CCC1(C)CN(Cc2cnn(C)c2)C(C)CCN1.
What is the InChIKey of 3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane?
The InChIKey is IXWUDMUXJRUHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4/c1-5-14(3)11-18(12(2)6-7-15-14)10-13-8-16-17(4)9-13/h8-9,12,15H,5-7,10-11H2,1-4H3.
What are the key properties of 3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane?
3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane has a molecular weight of 250.39 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 64871624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).