(5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

C22H28ClN3O3 — CID 42210327

IUPAC(5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
SMILESCC(C)CC[C@]1(C2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C22H28ClN3O3/c1-15(2)9-12-22(20(28)24-21(29)25-22)17-10-13-26(14-11-17)19(27)8-5-16-3-6-18(23)7-4-16/h3-8,15,17H,9-14H2,1-2H3,(H2,24,25,28,29)/b8-5+/t22-/m1/s1
InChIKeyNGUOOLNLNIBXKD-QNBZTBGESA-N
MW417.94 g/mol
LogP3.61
Rot. Bonds6

About (5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

(5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione (PubChem CID 42210327) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is (5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
PubChem CID42210327
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name(5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
SMILESCC(C)CC[C@]1(C2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C22H28ClN3O3/c1-15(2)9-12-22(20(28)24-21(29)25-22)17-10-13-26(14-11-17)19(27)8-5-16-3-6-18(23)7-4-16/h3-8,15,17H,9-14H2,1-2H3,(H2,24,25,28,29)/b8-5+/t22-/m1/s1
InChIKeyNGUOOLNLNIBXKD-QNBZTBGESA-N
XLogP3.61
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 42454799
5-(3-methylbutyl)-5-(1-pent-4-enoylpiperidin-4-yl)imidazolidine-2,4-dione
CID 126463038
(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
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379
3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one
CID 90917935
(5R)-5-(3-methylbutyl)-5-[1-[(2-methylphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42343993
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
5-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 45183704
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
(E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one
CID 90594222
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
CID 54478992

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione (CID 42210327) is (5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione is CC(C)CC[C@]1(C2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)NC(=O)NC1=O.
What is the InChIKey of (5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
The InChIKey is NGUOOLNLNIBXKD-QNBZTBGESA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-15(2)9-12-22(20(28)24-21(29)25-22)17-10-13-26(14-11-17)19(27)8-5-16-3-6-18(23)7-4-16/h3-8,15,17H,9-14H2,1-2H3,(H2,24,25,28,29)/b8-5+/t22-/m1/s1.
What are the key properties of (5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
(5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione has a molecular weight of 417.94 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42210327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).