(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione

C24H35N4O3+ — CID 9319988

IUPAC(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
SMILESCc1ccc(N2C(=O)N(C[NH+]3CCC(C(=O)N4CCCCCC4)CC3)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C24H34N4O3/c1-18-7-9-21(10-8-18)28-19(2)22(29)27(24(28)31)17-25-15-11-20(12-16-25)23(30)26-13-5-3-4-6-14-26/h7-10,19-20H,3-6,11-17H2,1-2H3/p+1/t19-/m0/s1
InChIKeyHAPRUDSOZXMCPY-IBGZPJMESA-O
MW427.57 g/mol
LogP1.81
Rot. Bonds4

About (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione

(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione (PubChem CID 9319988) has the molecular formula C24H35N4O3+ and a molecular weight of 427.57 g/mol. Its IUPAC name is (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
PubChem CID9319988
Molecular FormulaC24H35N4O3+
Molecular Weight427.57 g/mol
Exact Mass427.27
IUPAC Name(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
SMILESCc1ccc(N2C(=O)N(C[NH+]3CCC(C(=O)N4CCCCCC4)CC3)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C24H34N4O3/c1-18-7-9-21(10-8-18)28-19(2)22(29)27(24(28)31)17-25-15-11-20(12-16-25)23(30)26-13-5-3-4-6-14-26/h7-10,19-20H,3-6,11-17H2,1-2H3/p+1/t19-/m0/s1
InChIKeyHAPRUDSOZXMCPY-IBGZPJMESA-O
XLogP1.81
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[4-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9245067
N-cyclohexyl-2-[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2439184
N-methyl-2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51639717
(5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 31797441
3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 18074159
(5S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 9207232
N-carbamoyl-2-[4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 3678358
N-cyclopropyl-2-[methyl-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]amino]acetamide
CID 9286033
[1-[(4-methylphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883903
(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 9320017
[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7297487
(5R)-5-methyl-1-(4-methylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]imidazolidine-2,4-dione
CID 2470328

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione (CID 9319988) is (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione is Cc1ccc(N2C(=O)N(C[NH+]3CCC(C(=O)N4CCCCCC4)CC3)C(=O)[C@@H]2C)cc1.
What is the InChIKey of (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione?
The InChIKey is HAPRUDSOZXMCPY-IBGZPJMESA-O. The full InChI is InChI=1S/C24H34N4O3/c1-18-7-9-21(10-8-18)28-19(2)22(29)27(24(28)31)17-25-15-11-20(12-16-25)23(30)26-13-5-3-4-6-14-26/h7-10,19-20H,3-6,11-17H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione?
(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione has a molecular weight of 427.57 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 9319988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).