1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea

C13H24N2O3 — CID 86769827

IUPAC1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea
SMILESCCCCNC(=O)NC1CCOC2(CCOC2)C1
InChIInChI=1S/C13H24N2O3/c1-2-3-6-14-12(16)15-11-4-7-18-13(9-11)5-8-17-10-13/h11H,2-10H2,1H3,(H2,14,15,16)
InChIKeyZVLIAXXGHHJMJX-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.42
Rot. Bonds4

About 1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea

1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea (PubChem CID 86769827) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea
PubChem CID86769827
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea
SMILESCCCCNC(=O)NC1CCOC2(CCOC2)C1
InChIInChI=1S/C13H24N2O3/c1-2-3-6-14-12(16)15-11-4-7-18-13(9-11)5-8-17-10-13/h11H,2-10H2,1H3,(H2,14,15,16)
InChIKeyZVLIAXXGHHJMJX-UHFFFAOYSA-N
XLogP1.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-(oxolan-3-yl)urea
CID 115755742
1-cyclopropyl-3-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-1-ethylurea
CID 129347011
1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea
CID 97255707
1-(2,2-diethyloxan-4-yl)-3-propylurea
CID 115865557
N-cyclopropyl-4-(2,6-dioxaspiro[4.5]decan-9-ylamino)butanamide
CID 79903932
N-heptan-2-yl-2,6-dioxaspiro[4.5]decan-9-amine
CID 79895576
1-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-3-(3-phenylcyclobutyl)urea
CID 124887284
2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-N-(2-methylpropyl)propanamide
CID 115885270
2-N,6-N-bis(2,6-dioxaspiro[4.5]decan-9-yl)pyridine-2,6-dicarboxamide
CID 166196304
N-[3-(2,6-dioxaspiro[4.5]decan-9-ylamino)propyl]-N-ethylmethanesulfonamide
CID 79902853
2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-2-methylpropanoic acid
CID 79893907
3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid
CID 129468061

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea?
The IUPAC name of 1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea (CID 86769827) is 1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea.
What is the SMILES notation for 1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea?
The canonical SMILES for 1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea is CCCCNC(=O)NC1CCOC2(CCOC2)C1.
What is the InChIKey of 1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea?
The InChIKey is ZVLIAXXGHHJMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-2-3-6-14-12(16)15-11-4-7-18-13(9-11)5-8-17-10-13/h11H,2-10H2,1H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea?
1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea has a molecular weight of 256.35 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea is sourced from PubChem (CID 86769827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).