(5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione

C19H25ClN4O4 — CID 131908782

IUPAC(5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
SMILESCc1cc(Cl)ccc1OCCN1CCN(C(=O)CC[C@@H]2NC(=O)NC2=O)CC1
InChIInChI=1S/C19H25ClN4O4/c1-13-12-14(20)2-4-16(13)28-11-10-23-6-8-24(9-7-23)17(25)5-3-15-18(26)22-19(27)21-15/h2,4,12,15H,3,5-11H2,1H3,(H2,21,22,26,27)/t15-/m0/s1
InChIKeyKOWKYKGWOYXVAU-HNNXBMFYSA-N
MW408.89 g/mol
LogP1.16
Rot. Bonds7

About (5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione

(5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione (PubChem CID 131908782) has the molecular formula C19H25ClN4O4 and a molecular weight of 408.89 g/mol. Its IUPAC name is (5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
PubChem CID131908782
Molecular FormulaC19H25ClN4O4
Molecular Weight408.89 g/mol
Exact Mass408.16
IUPAC Name(5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
SMILESCc1cc(Cl)ccc1OCCN1CCN(C(=O)CC[C@@H]2NC(=O)NC2=O)CC1
InChIInChI=1S/C19H25ClN4O4/c1-13-12-14(20)2-4-16(13)28-11-10-23-6-8-24(9-7-23)17(25)5-3-15-18(26)22-19(27)21-15/h2,4,12,15H,3,5-11H2,1H3,(H2,21,22,26,27)/t15-/m0/s1
InChIKeyKOWKYKGWOYXVAU-HNNXBMFYSA-N
XLogP1.16
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 2082722
5-[3-[4-(4-chloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 139529972
5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 162629797
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 97437195
ethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine-4-carboxylate
CID 6458009
5-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione
CID 56807603
1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine
CID 869320
5-[3-[4-(3,5-dichloro-2-methylphenyl)piperidin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 139530003
(5R)-5-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 97114558
(5R)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 25355650
5-[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 166935683

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione (CID 131908782) is (5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione is Cc1cc(Cl)ccc1OCCN1CCN(C(=O)CC[C@@H]2NC(=O)NC2=O)CC1.
What is the InChIKey of (5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The InChIKey is KOWKYKGWOYXVAU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25ClN4O4/c1-13-12-14(20)2-4-16(13)28-11-10-23-6-8-24(9-7-23)17(25)5-3-15-18(26)22-19(27)21-15/h2,4,12,15H,3,5-11H2,1H3,(H2,21,22,26,27)/t15-/m0/s1.
What are the key properties of (5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?
(5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione has a molecular weight of 408.89 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 131908782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).