(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

C27H40N4O4 — CID 42325340

IUPAC(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
SMILESCOc1ccc(/C=C/C(=O)N2CCC([C@]3(CCC(C)C)NC(=O)N(CCN(C)C)C3=O)CC2)cc1
InChIInChI=1S/C27H40N4O4/c1-20(2)12-15-27(25(33)31(26(34)28-27)19-18-29(3)4)22-13-16-30(17-14-22)24(32)11-8-21-6-9-23(35-5)10-7-21/h6-11,20,22H,12-19H2,1-5H3,(H,28,34)/b11-8+/t27-/m0/s1
InChIKeyIUQOZSAOCCCLST-HSDHKRTLSA-N
MW484.64 g/mol
LogP3.24
Rot. Bonds10

About (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione (PubChem CID 42325340) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
PubChem CID42325340
Molecular FormulaC27H40N4O4
Molecular Weight484.64 g/mol
Exact Mass484.30
IUPAC Name(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
SMILESCOc1ccc(/C=C/C(=O)N2CCC([C@]3(CCC(C)C)NC(=O)N(CCN(C)C)C3=O)CC2)cc1
InChIInChI=1S/C27H40N4O4/c1-20(2)12-15-27(25(33)31(26(34)28-27)19-18-29(3)4)22-13-16-30(17-14-22)24(32)11-8-21-6-9-23(35-5)10-7-21/h6-11,20,22H,12-19H2,1-5H3,(H,28,34)/b11-8+/t27-/m0/s1
InChIKeyIUQOZSAOCCCLST-HSDHKRTLSA-N
XLogP3.24
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 42473051
(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 42463193
3-[2-(dimethylamino)ethyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 45177084
3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45250817
(5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-[2-(2,4,6-trifluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 26341080
(5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 26283088
(5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42247873
(5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 42210327
3-[2-(dimethylamino)ethyl]-5-[1-(3-methylbutanoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 118756780
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
(5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42434168
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione (CID 42325340) is (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione is COc1ccc(/C=C/C(=O)N2CCC([C@]3(CCC(C)C)NC(=O)N(CCN(C)C)C3=O)CC2)cc1.
What is the InChIKey of (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
The InChIKey is IUQOZSAOCCCLST-HSDHKRTLSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-20(2)12-15-27(25(33)31(26(34)28-27)19-18-29(3)4)22-13-16-30(17-14-22)24(32)11-8-21-6-9-23(35-5)10-7-21/h6-11,20,22H,12-19H2,1-5H3,(H,28,34)/b11-8+/t27-/m0/s1.
What are the key properties of (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione has a molecular weight of 484.64 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42325340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).