N-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide

C18H23BrN4O3 — CID 154863594

IUPACN-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide
SMILESCC(C(=O)N(C)Cc1ccc(Br)cc1)N1CCCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C18H23BrN4O3/c1-12(15(24)22(2)10-13-4-6-14(19)7-5-13)23-9-3-8-18(11-23)16(25)20-17(26)21-18/h4-7,12H,3,8-11H2,1-2H3,(H2,20,21,25,26)
InChIKeyXVOKJPDNRIYJKI-UHFFFAOYSA-N
MW423.31 g/mol
LogP1.47
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide

N-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide (PubChem CID 154863594) has the molecular formula C18H23BrN4O3 and a molecular weight of 423.31 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide
PubChem CID154863594
Molecular FormulaC18H23BrN4O3
Molecular Weight423.31 g/mol
Exact Mass422.10
IUPAC NameN-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide
SMILESCC(C(=O)N(C)Cc1ccc(Br)cc1)N1CCCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C18H23BrN4O3/c1-12(15(24)22(2)10-13-4-6-14(19)7-5-13)23-9-3-8-18(11-23)16(25)20-17(26)21-18/h4-7,12H,3,8-11H2,1-2H3,(H2,20,21,25,26)
InChIKeyXVOKJPDNRIYJKI-UHFFFAOYSA-N
XLogP1.47
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119904685
9-(2-bromopropanoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 107905582
(2R)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(4-bromophenyl)methyl]-N-methylpropanamide
CID 94453902
9-(2-methoxypropanoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 113374783
N-[(4-bromophenyl)methyl]-N,1-dimethylcyclohexane-1-carboxamide
CID 104985630
7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 79012195
N-benzyl-2-[3-(hydroxymethyl)piperidin-1-yl]-N-methylpropanamide
CID 110877728
N-benzyl-N-methyl-2-(4-phenylpiperazin-1-yl)propanamide
CID 42858943
N-benzyl-N-methyl-2-(4-methylpiperidin-1-yl)propanamide
CID 134062840
3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid
CID 119362768
9-methyl-1,3,9-triazaspiro[4.5]decane-2,4-dione;molecular hydrogen
CID 177033435
(2S)-N-[(2R)-4-(4-bromophenyl)butan-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 52866558

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide (CID 154863594) is N-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide is CC(C(=O)N(C)Cc1ccc(Br)cc1)N1CCCC2(C1)NC(=O)NC2=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide?
The InChIKey is XVOKJPDNRIYJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O3/c1-12(15(24)22(2)10-13-4-6-14(19)7-5-13)23-9-3-8-18(11-23)16(25)20-17(26)21-18/h4-7,12H,3,8-11H2,1-2H3,(H2,20,21,25,26).
What are the key properties of N-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide?
N-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide has a molecular weight of 423.31 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide is sourced from PubChem (CID 154863594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).