(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione

C19H17N3O6 — CID 8659250

IUPAC(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
SMILESC[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H17N3O6/c1-19(9-13-4-7-15-16(8-13)28-11-27-15)17(23)21(18(24)20-19)10-12-2-5-14(6-3-12)22(25)26/h2-8H,9-11H2,1H3,(H,20,24)/t19-/m0/s1
InChIKeyRGOQJYSJBLPOCB-IBGZPJMESA-N
MW383.36 g/mol
LogP2.38
Rot. Bonds5

About (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione

(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 8659250) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
PubChem CID8659250
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
SMILESC[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H17N3O6/c1-19(9-13-4-7-15-16(8-13)28-11-27-15)17(23)21(18(24)20-19)10-12-2-5-14(6-3-12)22(25)26/h2-8H,9-11H2,1H3,(H,20,24)/t19-/m0/s1
InChIKeyRGOQJYSJBLPOCB-IBGZPJMESA-N
XLogP2.38
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione
CID 86804914
4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 8659248
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180260
5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 17397810
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 8659273
3-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide
CID 31577649
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(quinolin-8-ylmethyl)imidazolidine-2,4-dione
CID 51294095
3-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 42948966
(5S)-5-[(2-methoxyphenyl)methyl]-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 7566120
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 40834546
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]imidazolidine-2,4-dione
CID 8659528
(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione (CID 8659250) is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione is C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is RGOQJYSJBLPOCB-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17N3O6/c1-19(9-13-4-7-15-16(8-13)28-11-27-15)17(23)21(18(24)20-19)10-12-2-5-14(6-3-12)22(25)26/h2-8H,9-11H2,1H3,(H,20,24)/t19-/m0/s1.
What are the key properties of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 383.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 8659250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).