2-amino-2-methyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]pentan-1-one

C16H31N3O2 — CID 60963078

IUPAC2-amino-2-methyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCC(C)(N)C(=O)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C16H31N3O2/c1-3-7-16(2,17)15(20)19-9-5-8-18(10-11-19)13-14-6-4-12-21-14/h14H,3-13,17H2,1-2H3
InChIKeyABGRNWMXJCUJDW-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.22
Rot. Bonds5

About 2-amino-2-methyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]pentan-1-one

2-amino-2-methyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 60963078) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-amino-2-methyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-amino-2-methyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]pentan-1-one
PubChem CID60963078
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name2-amino-2-methyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCC(C)(N)C(=O)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C16H31N3O2/c1-3-7-16(2,17)15(20)19-9-5-8-18(10-11-19)13-14-6-4-12-21-14/h14H,3-13,17H2,1-2H3
InChIKeyABGRNWMXJCUJDW-UHFFFAOYSA-N
XLogP1.22
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 2-amino-2-methyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]pentan-1-one (CID 60963078) is 2-amino-2-methyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 2-amino-2-methyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 2-amino-2-methyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]pentan-1-one is CCCC(C)(N)C(=O)N1CCCN(CC2CCCO2)CC1.
What is the InChIKey of 2-amino-2-methyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is ABGRNWMXJCUJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-3-7-16(2,17)15(20)19-9-5-8-18(10-11-19)13-14-6-4-12-21-14/h14H,3-13,17H2,1-2H3.
What are the key properties of 2-amino-2-methyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]pentan-1-one?
2-amino-2-methyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 297.44 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 60963078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).