7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane

C15H28N4 — CID 64872168

IUPAC7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
SMILESCC(C)CC1CN(Cc2cnn(C)c2)C(C)CCN1
InChIInChI=1S/C15H28N4/c1-12(2)7-15-11-19(13(3)5-6-16-15)10-14-8-17-18(4)9-14/h8-9,12-13,15-16H,5-7,10-11H2,1-4H3
InChIKeyCXZBMQANCSKYSD-UHFFFAOYSA-N
MW264.42 g/mol
LogP2.02
Rot. Bonds4

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

7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane (PubChem CID 64872168) has the molecular formula C15H28N4 and a molecular weight of 264.42 g/mol. Its IUPAC name is 7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
PubChem CID64872168
Molecular FormulaC15H28N4
Molecular Weight264.42 g/mol
Exact Mass264.23
IUPAC Name7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
SMILESCC(C)CC1CN(Cc2cnn(C)c2)C(C)CCN1
InChIInChI=1S/C15H28N4/c1-12(2)7-15-11-19(13(3)5-6-16-15)10-14-8-17-18(4)9-14/h8-9,12-13,15-16H,5-7,10-11H2,1-4H3
InChIKeyCXZBMQANCSKYSD-UHFFFAOYSA-N
XLogP2.02
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane?
The IUPAC name of 7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane (CID 64872168) is 7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane?
The canonical SMILES for 7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane is CC(C)CC1CN(Cc2cnn(C)c2)C(C)CCN1.
What is the InChIKey of 7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane?
The InChIKey is CXZBMQANCSKYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4/c1-12(2)7-15-11-19(13(3)5-6-16-15)10-14-8-17-18(4)9-14/h8-9,12-13,15-16H,5-7,10-11H2,1-4H3.
What are the key properties of 7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane?
7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane has a molecular weight of 264.42 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 64872168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).