1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

C20H31N3O — CID 97398760

IUPAC1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCc1ccc(CN2CCC3(CC2)C(=O)N(C)CCN3CC)cc1
InChIInChI=1S/C20H31N3O/c1-4-17-6-8-18(9-7-17)16-22-12-10-20(11-13-22)19(24)21(3)14-15-23(20)5-2/h6-9H,4-5,10-16H2,1-3H3
InChIKeyZSFPUEOHCFPJCJ-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.38
Rot. Bonds4

About 1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97398760) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97398760
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCc1ccc(CN2CCC3(CC2)C(=O)N(C)CCN3CC)cc1
InChIInChI=1S/C20H31N3O/c1-4-17-6-8-18(9-7-17)16-22-12-10-20(11-13-22)19(24)21(3)14-15-23(20)5-2/h6-9H,4-5,10-16H2,1-3H3
InChIKeyZSFPUEOHCFPJCJ-UHFFFAOYSA-N
XLogP2.38
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-ethylphenyl)methyl]piperidin-4-one
CID 11959577
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155830825
9-[(4-ethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 98896652
1-(2-chloroethyl)-4-[(4-ethylphenyl)methyl]piperazine
CID 63386568
N-[[4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 63492791
1-[(4-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine
CID 877900
8-[(4-ethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26136405
[8-[(4-ethylphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 91921744
8-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26224538
4-ethyl-9-[(4-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155837858
1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742484

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97398760) is 1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one is CCc1ccc(CN2CCC3(CC2)C(=O)N(C)CCN3CC)cc1.
What is the InChIKey of 1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is ZSFPUEOHCFPJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-4-17-6-8-18(9-7-17)16-22-12-10-20(11-13-22)19(24)21(3)14-15-23(20)5-2/h6-9H,4-5,10-16H2,1-3H3.
What are the key properties of 1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 329.49 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97398760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).