N-[(3-butoxyphenyl)methyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide

C22H31N3O4 — CID 55749311

IUPACN-[(3-butoxyphenyl)methyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide
SMILESCCCCOc1cccc(CNC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c1
InChIInChI=1S/C22H31N3O4/c1-2-3-14-29-18-9-6-8-17(15-18)16-23-19(26)10-7-13-25-20(27)22(24-21(25)28)11-4-5-12-22/h6,8-9,15H,2-5,7,10-14,16H2,1H3,(H,23,26)(H,24,28)
InChIKeyDWCSQFNSOVCYTG-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.13
Rot. Bonds10

About N-[(3-butoxyphenyl)methyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide

N-[(3-butoxyphenyl)methyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide (PubChem CID 55749311) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)methyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)methyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide
PubChem CID55749311
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC NameN-[(3-butoxyphenyl)methyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide
SMILESCCCCOc1cccc(CNC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c1
InChIInChI=1S/C22H31N3O4/c1-2-3-14-29-18-9-6-8-17(15-18)16-23-19(26)10-7-13-25-20(27)22(24-21(25)28)11-4-5-12-22/h6,8-9,15H,2-5,7,10-14,16H2,1H3,(H,23,26)(H,24,28)
InChIKeyDWCSQFNSOVCYTG-UHFFFAOYSA-N
XLogP3.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-phenoxyphenyl)methyl]acetamide
CID 39576210
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[[4-(methoxymethyl)phenyl]methyl]butanamide
CID 55615122
3-[3-(3-methoxyphenoxy)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 100677822
N-benzyl-3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 26465708
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 24536933
1-amino-N-[(3-butoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 83326258
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]propanamide
CID 27865933
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2-methoxynaphthalen-1-yl)methyl]butanamide
CID 38385652
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-(2-phenoxyethyl)butanamide
CID 18111139
N-[(3-ethoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119714458
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-4-(3-methylphenoxy)butanamide
CID 8873650
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2-fluorophenyl)methyl]butanamide
CID 27845838

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)methyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide?
The IUPAC name of N-[(3-butoxyphenyl)methyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide (CID 55749311) is N-[(3-butoxyphenyl)methyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide.
What is the SMILES notation for N-[(3-butoxyphenyl)methyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide?
The canonical SMILES for N-[(3-butoxyphenyl)methyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide is CCCCOc1cccc(CNC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c1.
What is the InChIKey of N-[(3-butoxyphenyl)methyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide?
The InChIKey is DWCSQFNSOVCYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-2-3-14-29-18-9-6-8-17(15-18)16-23-19(26)10-7-13-25-20(27)22(24-21(25)28)11-4-5-12-22/h6,8-9,15H,2-5,7,10-14,16H2,1H3,(H,23,26)(H,24,28).
What are the key properties of N-[(3-butoxyphenyl)methyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide?
N-[(3-butoxyphenyl)methyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide has a molecular weight of 401.51 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)methyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide is sourced from PubChem (CID 55749311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).