4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide

C21H27ClN4O5 — CID 24540445

IUPAC4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NNC(=O)CCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C21H27ClN4O5/c1-14-13-15(22)6-7-16(14)31-12-4-5-17(27)24-25-18(28)8-11-26-19(29)21(23-20(26)30)9-2-3-10-21/h6-7,13H,2-5,8-12H2,1H3,(H,23,30)(H,24,27)(H,25,28)
InChIKeyHZQISJZSHIOTED-UHFFFAOYSA-N
MW450.92 g/mol
LogP2.21
Rot. Bonds8

About 4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide

4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide (PubChem CID 24540445) has the molecular formula C21H27ClN4O5 and a molecular weight of 450.92 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide
PubChem CID24540445
Molecular FormulaC21H27ClN4O5
Molecular Weight450.92 g/mol
Exact Mass450.17
IUPAC Name4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NNC(=O)CCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C21H27ClN4O5/c1-14-13-15(22)6-7-16(14)31-12-4-5-17(27)24-25-18(28)8-11-26-19(29)21(23-20(26)30)9-2-3-10-21/h6-7,13H,2-5,8-12H2,1H3,(H,23,30)(H,24,27)(H,25,28)
InChIKeyHZQISJZSHIOTED-UHFFFAOYSA-N
XLogP2.21
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide (CID 24540445) is 4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide is Cc1cc(Cl)ccc1OCCCC(=O)NNC(=O)CCN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide?
The InChIKey is HZQISJZSHIOTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O5/c1-14-13-15(22)6-7-16(14)31-12-4-5-17(27)24-25-18(28)8-11-26-19(29)21(23-20(26)30)9-2-3-10-21/h6-7,13H,2-5,8-12H2,1H3,(H,23,30)(H,24,27)(H,25,28).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide?
4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide has a molecular weight of 450.92 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide is sourced from PubChem (CID 24540445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).