3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane

C12H24N6 — CID 107056288

IUPAC3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane
SMILESCCC1(C)CN(Cc2nnn(C)n2)C(C)CCN1
InChIInChI=1S/C12H24N6/c1-5-12(3)9-18(10(2)6-7-13-12)8-11-14-16-17(4)15-11/h10,13H,5-9H2,1-4H3
InChIKeyITLVVROZCPWLAQ-UHFFFAOYSA-N
MW252.37 g/mol
LogP0.56
Rot. Bonds3

About 3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane

3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane (PubChem CID 107056288) has the molecular formula C12H24N6 and a molecular weight of 252.37 g/mol. Its IUPAC name is 3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane
PubChem CID107056288
Molecular FormulaC12H24N6
Molecular Weight252.37 g/mol
Exact Mass252.21
IUPAC Name3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane
SMILESCCC1(C)CN(Cc2nnn(C)n2)C(C)CCN1
InChIInChI=1S/C12H24N6/c1-5-12(3)9-18(10(2)6-7-13-12)8-11-14-16-17(4)15-11/h10,13H,5-9H2,1-4H3
InChIKeyITLVVROZCPWLAQ-UHFFFAOYSA-N
XLogP0.56
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.37
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-methyl-10-[(2-methyltetrazol-5-yl)methyl]-6,10-diazaspiro[4.6]undecane
CID 107056270
3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
CID 64871624
1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871428
3-ethyl-3,7-dimethyl-1-(pyridin-2-ylmethyl)-1,4-diazepane
CID 64871240
7-methyl-1-[(2-methyltetrazol-5-yl)methyl]-3-propyl-1,4-diazepane
CID 107056267
3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane
CID 64870853
3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane
CID 64871055
1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871029
3-ethyl-3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane
CID 107055869
5,5-diethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-propylpiperazine
CID 107056053
2-[(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)methyl]imidazo[1,2-a]pyridine
CID 64871260
1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871241

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane?
The IUPAC name of 3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane (CID 107056288) is 3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane?
The canonical SMILES for 3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane is CCC1(C)CN(Cc2nnn(C)n2)C(C)CCN1.
What is the InChIKey of 3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane?
The InChIKey is ITLVVROZCPWLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6/c1-5-12(3)9-18(10(2)6-7-13-12)8-11-14-16-17(4)15-11/h10,13H,5-9H2,1-4H3.
What are the key properties of 3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane?
3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane has a molecular weight of 252.37 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 107056288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).