(5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione

C27H33N3O3 — CID 42168111

IUPAC(5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
SMILESC=CCOc1ccccc1CN1CCC([C@]2(CCCc3ccccc3)NC(=O)NC2=O)CC1
InChIInChI=1S/C27H33N3O3/c1-2-19-33-24-13-7-6-12-22(24)20-30-17-14-23(15-18-30)27(25(31)28-26(32)29-27)16-8-11-21-9-4-3-5-10-21/h2-7,9-10,12-13,23H,1,8,11,14-20H2,(H2,28,29,31,32)/t27-/m0/s1
InChIKeyPISWRTOHXLCINM-MHZLTWQESA-N
MW447.58 g/mol
LogP4.06
Rot. Bonds10

About (5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione

(5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 42168111) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is (5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
PubChem CID42168111
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name(5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
SMILESC=CCOc1ccccc1CN1CCC([C@]2(CCCc3ccccc3)NC(=O)NC2=O)CC1
InChIInChI=1S/C27H33N3O3/c1-2-19-33-24-13-7-6-12-22(24)20-30-17-14-23(15-18-30)27(25(31)28-26(32)29-27)16-8-11-21-9-4-3-5-10-21/h2-7,9-10,12-13,23H,1,8,11,14-20H2,(H2,28,29,31,32)/t27-/m0/s1
InChIKeyPISWRTOHXLCINM-MHZLTWQESA-N
XLogP4.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 42325367
(5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42273195
(5R)-5-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 42274862
5-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 45187933
5-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 45193668
(5S)-5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 42246930
(5R)-5-(3-phenylpropyl)-5-[1-(quinolin-7-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42170913
5-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45195590
5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45188706
5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 45180784
(5R)-5-(3-methylbutyl)-5-[1-[(2-methylphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42343993
(5R)-5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 42381080

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione (CID 42168111) is (5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione is C=CCOc1ccccc1CN1CCC([C@]2(CCCc3ccccc3)NC(=O)NC2=O)CC1.
What is the InChIKey of (5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is PISWRTOHXLCINM-MHZLTWQESA-N. The full InChI is InChI=1S/C27H33N3O3/c1-2-19-33-24-13-7-6-12-22(24)20-30-17-14-23(15-18-30)27(25(31)28-26(32)29-27)16-8-11-21-9-4-3-5-10-21/h2-7,9-10,12-13,23H,1,8,11,14-20H2,(H2,28,29,31,32)/t27-/m0/s1.
What are the key properties of (5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?
(5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 447.58 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 42168111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).