3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane

C16H30N4 — CID 103016752

IUPAC3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane
SMILESCC1CCNC(C(C)(C)C)CN1CCc1cnn(C)c1
InChIInChI=1S/C16H30N4/c1-13-6-8-17-15(16(2,3)4)12-20(13)9-7-14-10-18-19(5)11-14/h10-11,13,15,17H,6-9,12H2,1-5H3
InChIKeyATHZCUILKRYOMF-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.06
Rot. Bonds3

About 3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane

3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane (PubChem CID 103016752) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane
PubChem CID103016752
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane
SMILESCC1CCNC(C(C)(C)C)CN1CCc1cnn(C)c1
InChIInChI=1S/C16H30N4/c1-13-6-8-17-15(16(2,3)4)12-20(13)9-7-14-10-18-19(5)11-14/h10-11,13,15,17H,6-9,12H2,1-5H3
InChIKeyATHZCUILKRYOMF-UHFFFAOYSA-N
XLogP2.06
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclopropyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane
CID 103016758
7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propan-2-yl-1,4-diazepane
CID 103016723
3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane
CID 107056275
7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
CID 64872168
2-tert-butyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-5-propylpiperazine
CID 103016292
3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane
CID 106733409
5-tert-butyl-1-[(1-methylpyrazol-4-yl)methyl]-2-propylpiperazine
CID 64843375
1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane
CID 104812657
3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
CID 64872208
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propyl-1,4-diazepane
CID 103016702
5-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]piperidine
CID 106781800
3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane
CID 64870421

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane?
The IUPAC name of 3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane (CID 103016752) is 3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane is CC1CCNC(C(C)(C)C)CN1CCc1cnn(C)c1.
What is the InChIKey of 3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane?
The InChIKey is ATHZCUILKRYOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-13-6-8-17-15(16(2,3)4)12-20(13)9-7-14-10-18-19(5)11-14/h10-11,13,15,17H,6-9,12H2,1-5H3.
What are the key properties of 3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane?
3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane has a molecular weight of 278.44 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 103016752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).