1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea

C20H30N2O3 — CID 98559377

IUPAC1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea
SMILESO=C(NCCCCOc1ccccc1)N[C@H]1CCOC2(CCCC2)C1
InChIInChI=1S/C20H30N2O3/c23-19(21-13-6-7-14-24-18-8-2-1-3-9-18)22-17-10-15-25-20(16-17)11-4-5-12-20/h1-3,8-9,17H,4-7,10-16H2,(H2,21,22,23)/t17-/m0/s1
InChIKeyAQEQMMYTZTVZDF-KRWDZBQOSA-N
MW346.47 g/mol
LogP3.64
Rot. Bonds7

About 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea

1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea (PubChem CID 98559377) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea.

Molecular Properties

Compound Name1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea
PubChem CID98559377
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea
SMILESO=C(NCCCCOc1ccccc1)N[C@H]1CCOC2(CCCC2)C1
InChIInChI=1S/C20H30N2O3/c23-19(21-13-6-7-14-24-18-8-2-1-3-9-18)22-17-10-15-25-20(16-17)11-4-5-12-20/h1-3,8-9,17H,4-7,10-16H2,(H2,21,22,23)/t17-/m0/s1
InChIKeyAQEQMMYTZTVZDF-KRWDZBQOSA-N
XLogP3.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.64
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-[2-(3-fluorophenoxy)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea
CID 71915144
N-(2-phenoxyethyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79899028
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide
CID 90651583
1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea
CID 97235497
1-[3-(2-fluoroethoxy)phenyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea
CID 97077585
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea
CID 94026963
N-(6-oxaspiro[4.5]decan-9-yl)-6-phenoxypyridine-3-carboxamide
CID 127600072
1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea
CID 86769676
N-[(3R)-1-oxaspiro[4.5]decan-3-yl]-3-phenoxypropanamide
CID 124754927
1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97235565
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea
CID 155949862
(2S)-2-hydroxy-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-phenylacetamide
CID 97235901

Frequently Asked Questions

What is the IUPAC name of 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea?
The IUPAC name of 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea (CID 98559377) is 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea.
What is the SMILES notation for 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea?
The canonical SMILES for 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea is O=C(NCCCCOc1ccccc1)N[C@H]1CCOC2(CCCC2)C1.
What is the InChIKey of 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea?
The InChIKey is AQEQMMYTZTVZDF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O3/c23-19(21-13-6-7-14-24-18-8-2-1-3-9-18)22-17-10-15-25-20(16-17)11-4-5-12-20/h1-3,8-9,17H,4-7,10-16H2,(H2,21,22,23)/t17-/m0/s1.
What are the key properties of 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea?
1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea has a molecular weight of 346.47 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea is sourced from PubChem (CID 98559377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).