(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

C25H28ClN3O4 — CID 42481585

IUPAC(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
SMILESCC[C@@]1(C2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C25H28ClN3O4/c1-2-25(19-8-10-28(11-9-19)14-17-4-3-5-20(26)12-17)23(30)29(24(31)27-25)15-18-6-7-21-22(13-18)33-16-32-21/h3-7,12-13,19H,2,8-11,14-16H2,1H3,(H,27,31)/t25-/m0/s1
InChIKeyXADDVJTYRDFJDZ-VWLOTQADSA-N
MW469.97 g/mol
LogP4.18
Rot. Bonds6

About (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione (PubChem CID 42481585) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
PubChem CID42481585
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
SMILESCC[C@@]1(C2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C25H28ClN3O4/c1-2-25(19-8-10-28(11-9-19)14-17-4-3-5-20(26)12-17)23(30)29(24(31)27-25)15-18-6-7-21-22(13-18)33-16-32-21/h3-7,12-13,19H,2,8-11,14-16H2,1H3,(H,27,31)/t25-/m0/s1
InChIKeyXADDVJTYRDFJDZ-VWLOTQADSA-N
XLogP4.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42246406
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
CID 42164166
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42433647
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
CID 26277997
3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45178737
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 26279424
5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione
CID 45172810
(5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 42367835
3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(1H-indole-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 118754277
(5R)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
CID 42238307
5-(1,3-benzodioxol-5-yl)-3-[(3-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 17450276
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
CID 42164968

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione (CID 42481585) is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione is CC[C@@]1(C2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?
The InChIKey is XADDVJTYRDFJDZ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-2-25(19-8-10-28(11-9-19)14-17-4-3-5-20(26)12-17)23(30)29(24(31)27-25)15-18-6-7-21-22(13-18)33-16-32-21/h3-7,12-13,19H,2,8-11,14-16H2,1H3,(H,27,31)/t25-/m0/s1.
What are the key properties of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione has a molecular weight of 469.97 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 42481585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).