5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione

C27H40N4O3 — CID 45168143

IUPAC5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
SMILESCCC(CC)C(=O)N1CCC(C2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1
InChIInChI=1S/C27H40N4O3/c1-3-22(4-2)24(32)30-16-12-23(13-17-30)27(20-21-10-6-5-7-11-21)25(33)31(26(34)28-27)19-18-29-14-8-9-15-29/h5-7,10-11,22-23H,3-4,8-9,12-20H2,1-2H3,(H,28,34)
InChIKeyYPNFSQVDFAWCDL-UHFFFAOYSA-N
MW468.64 g/mol
LogP3.29
Rot. Bonds9

About 5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione

5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione (PubChem CID 45168143) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is 5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
PubChem CID45168143
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
SMILESCCC(CC)C(=O)N1CCC(C2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1
InChIInChI=1S/C27H40N4O3/c1-3-22(4-2)24(32)30-16-12-23(13-17-30)27(20-21-10-6-5-7-11-21)25(33)31(26(34)28-27)19-18-29-14-8-9-15-29/h5-7,10-11,22-23H,3-4,8-9,12-20H2,1-2H3,(H,28,34)
InChIKeyYPNFSQVDFAWCDL-UHFFFAOYSA-N
XLogP3.29
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
CID 42212185
(5R)-5-benzyl-5-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
CID 26324095
(5R)-5-benzyl-3-(2-pyrrolidin-1-ylethyl)-5-[1-(thiophene-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42367172
1-benzyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 110820100
3-[3-(dimethylamino)propyl]-5-[1-(2-methylbutanoyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 45202182
(5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 42435568
(5R)-3-[3-(dimethylamino)propyl]-5-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 42435564
(5S)-5-benzyl-5-[1-[(2S)-2-methylbutyl]piperidin-4-yl]-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione
CID 26280199
5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(2-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45206652
(5R)-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-[1-(2-phenylethyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42440531
(5R)-5-benzyl-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione
CID 42398914
(5S)-5-benzyl-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione
CID 42398915

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione?
The IUPAC name of 5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione (CID 45168143) is 5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione is CCC(CC)C(=O)N1CCC(C2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1.
What is the InChIKey of 5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione?
The InChIKey is YPNFSQVDFAWCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-3-22(4-2)24(32)30-16-12-23(13-17-30)27(20-21-10-6-5-7-11-21)25(33)31(26(34)28-27)19-18-29-14-8-9-15-29/h5-7,10-11,22-23H,3-4,8-9,12-20H2,1-2H3,(H,28,34).
What are the key properties of 5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione?
5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione has a molecular weight of 468.64 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 45168143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).