9-[5-(diethylaminomethyl)-2-methylfuran-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

C19H30N4O3 — CID 56753895

IUPAC9-[5-(diethylaminomethyl)-2-methylfuran-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCN(CC)Cc1cc(C(=O)N2CCC3(CC2)NCCNC3=O)c(C)o1
InChIInChI=1S/C19H30N4O3/c1-4-22(5-2)13-15-12-16(14(3)26-15)17(24)23-10-6-19(7-11-23)18(25)20-8-9-21-19/h12,21H,4-11,13H2,1-3H3,(H,20,25)
InChIKeyACRCXKYIWISVKO-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.12
Rot. Bonds5

About 9-[5-(diethylaminomethyl)-2-methylfuran-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

9-[5-(diethylaminomethyl)-2-methylfuran-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 56753895) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 9-[5-(diethylaminomethyl)-2-methylfuran-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-[5-(diethylaminomethyl)-2-methylfuran-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID56753895
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name9-[5-(diethylaminomethyl)-2-methylfuran-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCN(CC)Cc1cc(C(=O)N2CCC3(CC2)NCCNC3=O)c(C)o1
InChIInChI=1S/C19H30N4O3/c1-4-22(5-2)13-15-12-16(14(3)26-15)17(24)23-10-6-19(7-11-23)18(25)20-8-9-21-19/h12,21H,4-11,13H2,1-3H3,(H,20,25)
InChIKeyACRCXKYIWISVKO-UHFFFAOYSA-N
XLogP1.12
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(diethylaminomethyl)-2-methylfuran-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-[5-(diethylaminomethyl)-2-methylfuran-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one (CID 56753895) is 9-[5-(diethylaminomethyl)-2-methylfuran-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-[5-(diethylaminomethyl)-2-methylfuran-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-[5-(diethylaminomethyl)-2-methylfuran-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one is CCN(CC)Cc1cc(C(=O)N2CCC3(CC2)NCCNC3=O)c(C)o1.
What is the InChIKey of 9-[5-(diethylaminomethyl)-2-methylfuran-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is ACRCXKYIWISVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-4-22(5-2)13-15-12-16(14(3)26-15)17(24)23-10-6-19(7-11-23)18(25)20-8-9-21-19/h12,21H,4-11,13H2,1-3H3,(H,20,25).
What are the key properties of 9-[5-(diethylaminomethyl)-2-methylfuran-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
9-[5-(diethylaminomethyl)-2-methylfuran-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 362.47 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(diethylaminomethyl)-2-methylfuran-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 56753895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).