1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea

C18H24N4O3 — CID 124615846

IUPAC1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea
SMILESCCc1cc(NC(=O)NC[C@@H]2CCC[C@]23NC(=O)NC3=O)ccc1C
InChIInChI=1S/C18H24N4O3/c1-3-12-9-14(7-6-11(12)2)20-16(24)19-10-13-5-4-8-18(13)15(23)21-17(25)22-18/h6-7,9,13H,3-5,8,10H2,1-2H3,(H2,19,20,24)(H2,21,22,23,25)/t13-,18-/m0/s1
InChIKeyWJSATKRZDOKTHY-UGSOOPFHSA-N
MW344.42 g/mol
LogP2.06
Rot. Bonds4

About 1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea

1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea (PubChem CID 124615846) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea
PubChem CID124615846
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea
SMILESCCc1cc(NC(=O)NC[C@@H]2CCC[C@]23NC(=O)NC3=O)ccc1C
InChIInChI=1S/C18H24N4O3/c1-3-12-9-14(7-6-11(12)2)20-16(24)19-10-13-5-4-8-18(13)15(23)21-17(25)22-18/h6-7,9,13H,3-5,8,10H2,1-2H3,(H2,19,20,24)(H2,21,22,23,25)/t13-,18-/m0/s1
InChIKeyWJSATKRZDOKTHY-UGSOOPFHSA-N
XLogP2.06
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea?
The IUPAC name of 1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea (CID 124615846) is 1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea.
What is the SMILES notation for 1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea?
The canonical SMILES for 1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea is CCc1cc(NC(=O)NC[C@@H]2CCC[C@]23NC(=O)NC3=O)ccc1C.
What is the InChIKey of 1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea?
The InChIKey is WJSATKRZDOKTHY-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-3-12-9-14(7-6-11(12)2)20-16(24)19-10-13-5-4-8-18(13)15(23)21-17(25)22-18/h6-7,9,13H,3-5,8,10H2,1-2H3,(H2,19,20,24)(H2,21,22,23,25)/t13-,18-/m0/s1.
What are the key properties of 1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea?
1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea has a molecular weight of 344.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea is sourced from PubChem (CID 124615846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).