3-[(5-amino-2,7-dimethyloctan-3-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

C20H39N3O3 — CID 162503123

IUPAC3-[(5-amino-2,7-dimethyloctan-3-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESCC(C)CC(N)CC(NCCC(=O)N1CCC2(CC1)OCCO2)C(C)C
InChIInChI=1S/C20H39N3O3/c1-15(2)13-17(21)14-18(16(3)4)22-8-5-19(24)23-9-6-20(7-10-23)25-11-12-26-20/h15-18,22H,5-14,21H2,1-4H3
InChIKeyOXLUCPPHZWEEMK-UHFFFAOYSA-N
MW369.55 g/mol
LogP2.12
Rot. Bonds9

About 3-[(5-amino-2,7-dimethyloctan-3-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

3-[(5-amino-2,7-dimethyloctan-3-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (PubChem CID 162503123) has the molecular formula C20H39N3O3 and a molecular weight of 369.55 g/mol. Its IUPAC name is 3-[(5-amino-2,7-dimethyloctan-3-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.

Molecular Properties

Compound Name3-[(5-amino-2,7-dimethyloctan-3-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
PubChem CID162503123
Molecular FormulaC20H39N3O3
Molecular Weight369.55 g/mol
Exact Mass369.30
IUPAC Name3-[(5-amino-2,7-dimethyloctan-3-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESCC(C)CC(N)CC(NCCC(=O)N1CCC2(CC1)OCCO2)C(C)C
InChIInChI=1S/C20H39N3O3/c1-15(2)13-17(21)14-18(16(3)4)22-8-5-19(24)23-9-6-20(7-10-23)25-11-12-26-20/h15-18,22H,5-14,21H2,1-4H3
InChIKeyOXLUCPPHZWEEMK-UHFFFAOYSA-N
XLogP2.12
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2,7-dimethyloctan-3-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The IUPAC name of 3-[(5-amino-2,7-dimethyloctan-3-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (CID 162503123) is 3-[(5-amino-2,7-dimethyloctan-3-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.
What is the SMILES notation for 3-[(5-amino-2,7-dimethyloctan-3-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The canonical SMILES for 3-[(5-amino-2,7-dimethyloctan-3-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is CC(C)CC(N)CC(NCCC(=O)N1CCC2(CC1)OCCO2)C(C)C.
What is the InChIKey of 3-[(5-amino-2,7-dimethyloctan-3-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The InChIKey is OXLUCPPHZWEEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O3/c1-15(2)13-17(21)14-18(16(3)4)22-8-5-19(24)23-9-6-20(7-10-23)25-11-12-26-20/h15-18,22H,5-14,21H2,1-4H3.
What are the key properties of 3-[(5-amino-2,7-dimethyloctan-3-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
3-[(5-amino-2,7-dimethyloctan-3-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one has a molecular weight of 369.55 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2,7-dimethyloctan-3-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is sourced from PubChem (CID 162503123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).