N-[(4-cyanophenyl)methyl]-2-(2,4-dioxo-1-oxa-3-azaspiro[4.4]nonan-3-yl)acetamide

C17H17N3O4 — CID 167831965

IUPACN-[(4-cyanophenyl)methyl]-2-(2,4-dioxo-1-oxa-3-azaspiro[4.4]nonan-3-yl)acetamide
SMILESN#Cc1ccc(CNC(=O)CN2C(=O)OC3(CCCC3)C2=O)cc1
InChIInChI=1S/C17H17N3O4/c18-9-12-3-5-13(6-4-12)10-19-14(21)11-20-15(22)17(24-16(20)23)7-1-2-8-17/h3-6H,1-2,7-8,10-11H2,(H,19,21)
InChIKeyKHWBCFWXZMTRBS-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.47
Rot. Bonds4

About N-[(4-cyanophenyl)methyl]-2-(2,4-dioxo-1-oxa-3-azaspiro[4.4]nonan-3-yl)acetamide

N-[(4-cyanophenyl)methyl]-2-(2,4-dioxo-1-oxa-3-azaspiro[4.4]nonan-3-yl)acetamide (PubChem CID 167831965) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-(2,4-dioxo-1-oxa-3-azaspiro[4.4]nonan-3-yl)acetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-(2,4-dioxo-1-oxa-3-azaspiro[4.4]nonan-3-yl)acetamide
PubChem CID167831965
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN-[(4-cyanophenyl)methyl]-2-(2,4-dioxo-1-oxa-3-azaspiro[4.4]nonan-3-yl)acetamide
SMILESN#Cc1ccc(CNC(=O)CN2C(=O)OC3(CCCC3)C2=O)cc1
InChIInChI=1S/C17H17N3O4/c18-9-12-3-5-13(6-4-12)10-19-14(21)11-20-15(22)17(24-16(20)23)7-1-2-8-17/h3-6H,1-2,7-8,10-11H2,(H,19,21)
InChIKeyKHWBCFWXZMTRBS-UHFFFAOYSA-N
XLogP1.47
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 134035362
2-(1-aminocyclohexyl)-N-[(4-cyanophenyl)methyl]acetamide
CID 64684065
2-(1-aminocyclobutyl)-N-[(4-cyanophenyl)methyl]acetamide
CID 79854071
2-[1-(aminomethyl)cyclohexyl]-N-[(4-cyanophenyl)methyl]acetamide
CID 104677749
N-benzyl-2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51138694
1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide
CID 61461994
2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000
N-[(4-cyanophenyl)methyl]-2-(1,4-diazepan-1-yl)acetamide
CID 62837229
N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 69401621
2-(4-cyanophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 62403486
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 2711629
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2-(2,4-dioxo-1-oxa-3-azaspiro[4.4]nonan-3-yl)acetamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2-(2,4-dioxo-1-oxa-3-azaspiro[4.4]nonan-3-yl)acetamide (CID 167831965) is N-[(4-cyanophenyl)methyl]-2-(2,4-dioxo-1-oxa-3-azaspiro[4.4]nonan-3-yl)acetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-(2,4-dioxo-1-oxa-3-azaspiro[4.4]nonan-3-yl)acetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-(2,4-dioxo-1-oxa-3-azaspiro[4.4]nonan-3-yl)acetamide is N#Cc1ccc(CNC(=O)CN2C(=O)OC3(CCCC3)C2=O)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-(2,4-dioxo-1-oxa-3-azaspiro[4.4]nonan-3-yl)acetamide?
The InChIKey is KHWBCFWXZMTRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c18-9-12-3-5-13(6-4-12)10-19-14(21)11-20-15(22)17(24-16(20)23)7-1-2-8-17/h3-6H,1-2,7-8,10-11H2,(H,19,21).
What are the key properties of N-[(4-cyanophenyl)methyl]-2-(2,4-dioxo-1-oxa-3-azaspiro[4.4]nonan-3-yl)acetamide?
N-[(4-cyanophenyl)methyl]-2-(2,4-dioxo-1-oxa-3-azaspiro[4.4]nonan-3-yl)acetamide has a molecular weight of 327.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2-(2,4-dioxo-1-oxa-3-azaspiro[4.4]nonan-3-yl)acetamide is sourced from PubChem (CID 167831965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).