1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea

C17H24N2O3 — CID 97255707

IUPAC1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea
SMILESCc1ccc(C)c(NC(=O)N[C@H]2CCO[C@]3(CCOC3)C2)c1
InChIInChI=1S/C17H24N2O3/c1-12-3-4-13(2)15(9-12)19-16(20)18-14-5-7-22-17(10-14)6-8-21-11-17/h3-4,9,14H,5-8,10-11H2,1-2H3,(H2,18,19,20)/t14-,17+/m0/s1
InChIKeyZJTPBRYBIOPTEP-WMLDXEAASA-N
MW304.39 g/mol
LogP2.76
Rot. Bonds2

About 1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea

1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea (PubChem CID 97255707) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea
PubChem CID97255707
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea
SMILESCc1ccc(C)c(NC(=O)N[C@H]2CCO[C@]3(CCOC3)C2)c1
InChIInChI=1S/C17H24N2O3/c1-12-3-4-13(2)15(9-12)19-16(20)18-14-5-7-22-17(10-14)6-8-21-11-17/h3-4,9,14H,5-8,10-11H2,1-2H3,(H2,18,19,20)/t14-,17+/m0/s1
InChIKeyZJTPBRYBIOPTEP-WMLDXEAASA-N
XLogP2.76
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methyl-1H-indazol-7-yl)urea
CID 127605403
N-(2,4-dimethylphenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79897837
3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid
CID 129468061
1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea
CID 143698513
1-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-3-(3-phenylcyclobutyl)urea
CID 124887284
N-(2-chloro-4-methylphenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79898115
1-butyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)urea
CID 86769827
2-N,6-N-bis(2,6-dioxaspiro[4.5]decan-9-yl)pyridine-2,6-dicarboxamide
CID 166196304
N-(2,4-dimethylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79898143
1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea
CID 75447216
1-(3-chlorophenyl)-3-[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]urea
CID 96579890
1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea
CID 124884294

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea (CID 97255707) is 1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea is Cc1ccc(C)c(NC(=O)N[C@H]2CCO[C@]3(CCOC3)C2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea?
The InChIKey is ZJTPBRYBIOPTEP-WMLDXEAASA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-3-4-13(2)15(9-12)19-16(20)18-14-5-7-22-17(10-14)6-8-21-11-17/h3-4,9,14H,5-8,10-11H2,1-2H3,(H2,18,19,20)/t14-,17+/m0/s1.
What are the key properties of 1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea?
1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea has a molecular weight of 304.39 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea is sourced from PubChem (CID 97255707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).