N-[1-(3-chlorophenyl)butyl]-2-[1-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide

C27H32ClN3O4 — CID 46897238

IUPACN-[1-(3-chlorophenyl)butyl]-2-[1-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
SMILESCCCC(NC(=O)CN1C(=O)N(c2ccc(CO)cc2)C2(CCCCC2)C1=O)c1cccc(Cl)c1
InChIInChI=1S/C27H32ClN3O4/c1-2-7-23(20-8-6-9-21(28)16-20)29-24(33)17-30-25(34)27(14-4-3-5-15-27)31(26(30)35)22-12-10-19(18-32)11-13-22/h6,8-13,16,23,32H,2-5,7,14-15,17-18H2,1H3,(H,29,33)
InChIKeyQSHVMLMENAHSFJ-UHFFFAOYSA-N
MW498.02 g/mol
LogP4.96
Rot. Bonds8

About N-[1-(3-chlorophenyl)butyl]-2-[1-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide

N-[1-(3-chlorophenyl)butyl]-2-[1-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 46897238) has the molecular formula C27H32ClN3O4 and a molecular weight of 498.02 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)butyl]-2-[1-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)butyl]-2-[1-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
PubChem CID46897238
Molecular FormulaC27H32ClN3O4
Molecular Weight498.02 g/mol
Exact Mass497.21
IUPAC NameN-[1-(3-chlorophenyl)butyl]-2-[1-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
SMILESCCCC(NC(=O)CN1C(=O)N(c2ccc(CO)cc2)C2(CCCCC2)C1=O)c1cccc(Cl)c1
InChIInChI=1S/C27H32ClN3O4/c1-2-7-23(20-8-6-9-21(28)16-20)29-24(33)17-30-25(34)27(14-4-3-5-15-27)31(26(30)35)22-12-10-19(18-32)11-13-22/h6,8-13,16,23,32H,2-5,7,14-15,17-18H2,1H3,(H,29,33)
InChIKeyQSHVMLMENAHSFJ-UHFFFAOYSA-N
XLogP4.96
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.02
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)butyl]-2-[1-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
The IUPAC name of N-[1-(3-chlorophenyl)butyl]-2-[1-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide (CID 46897238) is N-[1-(3-chlorophenyl)butyl]-2-[1-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)butyl]-2-[1-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
The canonical SMILES for N-[1-(3-chlorophenyl)butyl]-2-[1-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide is CCCC(NC(=O)CN1C(=O)N(c2ccc(CO)cc2)C2(CCCCC2)C1=O)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)butyl]-2-[1-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
The InChIKey is QSHVMLMENAHSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4/c1-2-7-23(20-8-6-9-21(28)16-20)29-24(33)17-30-25(34)27(14-4-3-5-15-27)31(26(30)35)22-12-10-19(18-32)11-13-22/h6,8-13,16,23,32H,2-5,7,14-15,17-18H2,1H3,(H,29,33).
What are the key properties of N-[1-(3-chlorophenyl)butyl]-2-[1-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
N-[1-(3-chlorophenyl)butyl]-2-[1-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 498.02 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)butyl]-2-[1-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 46897238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).