1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one

C16H31N3O — CID 63003557

IUPAC1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one
SMILESCC(C)(C)C1CCC(CN)C(N2CCNC(=O)CC2)C1
InChIInChI=1S/C16H31N3O/c1-16(2,3)13-5-4-12(11-17)14(10-13)19-8-6-15(20)18-7-9-19/h12-14H,4-11,17H2,1-3H3,(H,18,20)
InChIKeyVTWJGYGQTMGLQW-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.60
Rot. Bonds2

About 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one

1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one (PubChem CID 63003557) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one
PubChem CID63003557
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one
SMILESCC(C)(C)C1CCC(CN)C(N2CCNC(=O)CC2)C1
InChIInChI=1S/C16H31N3O/c1-16(2,3)13-5-4-12(11-17)14(10-13)19-8-6-15(20)18-7-9-19/h12-14H,4-11,17H2,1-3H3,(H,18,20)
InChIKeyVTWJGYGQTMGLQW-UHFFFAOYSA-N
XLogP1.60
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one (CID 63003557) is 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one is CC(C)(C)C1CCC(CN)C(N2CCNC(=O)CC2)C1.
What is the InChIKey of 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one?
The InChIKey is VTWJGYGQTMGLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-16(2,3)13-5-4-12(11-17)14(10-13)19-8-6-15(20)18-7-9-19/h12-14H,4-11,17H2,1-3H3,(H,18,20).
What are the key properties of 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one?
1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one has a molecular weight of 281.44 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63003557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).