(5R)-1-(4-aminobutyl)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione

C21H22BrCl2N3O2 — CID 59879535

IUPAC(5R)-1-(4-aminobutyl)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N1CCCCN
InChIInChI=1S/C21H22BrCl2N3O2/c1-21(13-14-4-6-15(22)7-5-14)19(28)27(18-11-16(23)10-17(24)12-18)20(29)26(21)9-3-2-8-25/h4-7,10-12H,2-3,8-9,13,25H2,1H3/t21-/m1/s1
InChIKeyHKISOFIFNZHRRA-OAQYLSRUSA-N
MW499.24 g/mol
LogP5.26
Rot. Bonds7

About (5R)-1-(4-aminobutyl)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione

(5R)-1-(4-aminobutyl)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione (PubChem CID 59879535) has the molecular formula C21H22BrCl2N3O2 and a molecular weight of 499.24 g/mol. Its IUPAC name is (5R)-1-(4-aminobutyl)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-1-(4-aminobutyl)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione
PubChem CID59879535
Molecular FormulaC21H22BrCl2N3O2
Molecular Weight499.24 g/mol
Exact Mass497.03
IUPAC Name(5R)-1-(4-aminobutyl)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N1CCCCN
InChIInChI=1S/C21H22BrCl2N3O2/c1-21(13-14-4-6-15(22)7-5-14)19(28)27(18-11-16(23)10-17(24)12-18)20(29)26(21)9-3-2-8-25/h4-7,10-12H,2-3,8-9,13,25H2,1H3/t21-/m1/s1
InChIKeyHKISOFIFNZHRRA-OAQYLSRUSA-N
XLogP5.26
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.24
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-(4-aminobutyl)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-1-(4-aminobutyl)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione (CID 59879535) is (5R)-1-(4-aminobutyl)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-1-(4-aminobutyl)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-1-(4-aminobutyl)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione is C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N1CCCCN.
What is the InChIKey of (5R)-1-(4-aminobutyl)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is HKISOFIFNZHRRA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22BrCl2N3O2/c1-21(13-14-4-6-15(22)7-5-14)19(28)27(18-11-16(23)10-17(24)12-18)20(29)26(21)9-3-2-8-25/h4-7,10-12H,2-3,8-9,13,25H2,1H3/t21-/m1/s1.
What are the key properties of (5R)-1-(4-aminobutyl)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione?
(5R)-1-(4-aminobutyl)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 499.24 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(4-aminobutyl)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 59879535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).