3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one

C15H21N3O — CID 154768733

IUPAC3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one
SMILES[H]/N=C1\N(C)CC(=O)N1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H21N3O/c1-15(2,3)12-7-5-11(6-8-12)9-18-13(19)10-17(4)14(18)16/h5-8,16H,9-10H2,1-4H3/b16-14+
InChIKeyKAHZQEKUSGHNRQ-JQIJEIRASA-N
MW259.35 g/mol
LogP2.19
Rot. Bonds2

About 3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one

3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one (PubChem CID 154768733) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one
PubChem CID154768733
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one
SMILES[H]/N=C1\N(C)CC(=O)N1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H21N3O/c1-15(2,3)12-7-5-11(6-8-12)9-18-13(19)10-17(4)14(18)16/h5-8,16H,9-10H2,1-4H3/b16-14+
InChIKeyKAHZQEKUSGHNRQ-JQIJEIRASA-N
XLogP2.19
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one
CID 123466898
1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
CID 169159941
1-tert-butyl-3-[(4-tert-butylphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 68637037
4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoic acid;hydrobromide
CID 126796938
3-[2-amino-2-(4-tert-butylphenyl)ethyl]-1-methylimidazolidine-2,4-dione
CID 43212260
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 60607141
4-[(4-tert-butylphenyl)methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70759678
1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 18612472
1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708017
1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidin-2-one
CID 168701837
4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoic acid;4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid
CID 70477882
1-butyl-4-methyl-3H-quinoxalin-2-one
CID 117006618

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one (CID 154768733) is 3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one is [H]/N=C1\N(C)CC(=O)N1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one?
The InChIKey is KAHZQEKUSGHNRQ-JQIJEIRASA-N. The full InChI is InChI=1S/C15H21N3O/c1-15(2,3)12-7-5-11(6-8-12)9-18-13(19)10-17(4)14(18)16/h5-8,16H,9-10H2,1-4H3/b16-14+.
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one?
3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one has a molecular weight of 259.35 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one is sourced from PubChem (CID 154768733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).