N-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide

C17H22N4O4 — CID 154770837

IUPACN-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide
SMILESCC(C)COc1cccc(CNC(=O)N2CC3(C2)NC(=O)NC3=O)c1
InChIInChI=1S/C17H22N4O4/c1-11(2)8-25-13-5-3-4-12(6-13)7-18-16(24)21-9-17(10-21)14(22)19-15(23)20-17/h3-6,11H,7-10H2,1-2H3,(H,18,24)(H2,19,20,22,23)
InChIKeyFHAQTPBXUDZEIA-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.82
Rot. Bonds5

About N-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide

N-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide (PubChem CID 154770837) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide
PubChem CID154770837
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide
SMILESCC(C)COc1cccc(CNC(=O)N2CC3(C2)NC(=O)NC3=O)c1
InChIInChI=1S/C17H22N4O4/c1-11(2)8-25-13-5-3-4-12(6-13)7-18-16(24)21-9-17(10-21)14(22)19-15(23)20-17/h3-6,11H,7-10H2,1-2H3,(H,18,24)(H2,19,20,22,23)
InChIKeyFHAQTPBXUDZEIA-UHFFFAOYSA-N
XLogP0.82
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide
CID 60580826
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CID 166403692
(2S,4S)-2-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperidine-4-carboxamide
CID 120625841
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-piperidin-4-ylbutanamide
CID 119751165
1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea
CID 96516446
1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea
CID 110904194
2-amino-2-(4-methylphenyl)-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
CID 120667859
2-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]pentanamide
CID 119304653
2-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120789950
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
CID 119751157
3-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]benzamide;hydrochloride
CID 119751160

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide?
The IUPAC name of N-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide (CID 154770837) is N-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide.
What is the SMILES notation for N-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide?
The canonical SMILES for N-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide is CC(C)COc1cccc(CNC(=O)N2CC3(C2)NC(=O)NC3=O)c1.
What is the InChIKey of N-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide?
The InChIKey is FHAQTPBXUDZEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-11(2)8-25-13-5-3-4-12(6-13)7-18-16(24)21-9-17(10-21)14(22)19-15(23)20-17/h3-6,11H,7-10H2,1-2H3,(H,18,24)(H2,19,20,22,23).
What are the key properties of N-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide?
N-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide is sourced from PubChem (CID 154770837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).