(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate

C22H28ClN5O5 — CID 135342155

IUPAC(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)C1NC(=O)N(OC(=O)N2CCN(c3cccc(C(=O)N4CCCC4)c3Cl)CC2)C1=O
InChIInChI=1S/C22H28ClN5O5/c1-14(2)18-20(30)28(21(31)24-18)33-22(32)27-12-10-25(11-13-27)16-7-5-6-15(17(16)23)19(29)26-8-3-4-9-26/h5-7,14,18H,3-4,8-13H2,1-2H3,(H,24,31)
InChIKeyUTFARIPLVSUKJH-UHFFFAOYSA-N
MW477.95 g/mol
LogP2.33
Rot. Bonds4

About (2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate

(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate (PubChem CID 135342155) has the molecular formula C22H28ClN5O5 and a molecular weight of 477.95 g/mol. Its IUPAC name is (2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate
PubChem CID135342155
Molecular FormulaC22H28ClN5O5
Molecular Weight477.95 g/mol
Exact Mass477.18
IUPAC Name(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)C1NC(=O)N(OC(=O)N2CCN(c3cccc(C(=O)N4CCCC4)c3Cl)CC2)C1=O
InChIInChI=1S/C22H28ClN5O5/c1-14(2)18-20(30)28(21(31)24-18)33-22(32)27-12-10-25(11-13-27)16-7-5-6-15(17(16)23)19(29)26-8-3-4-9-26/h5-7,14,18H,3-4,8-13H2,1-2H3,(H,24,31)
InChIKeyUTFARIPLVSUKJH-UHFFFAOYSA-N
XLogP2.33
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 135342200
1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone
CID 145286557
4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride
CID 135342163
methyl 4-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 113080518
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905
[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 119287866
N-[1-[2-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]piperidin-4-yl]acetamide
CID 42848348
[(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2,3-dichlorophenyl)methanone
CID 98010838
(2-chlorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025470
(2,3-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 86996550
2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide
CID 154834833
2-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120974959

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of (2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate (CID 135342155) is (2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for (2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate is CC(C)C1NC(=O)N(OC(=O)N2CCN(c3cccc(C(=O)N4CCCC4)c3Cl)CC2)C1=O.
What is the InChIKey of (2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate?
The InChIKey is UTFARIPLVSUKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O5/c1-14(2)18-20(30)28(21(31)24-18)33-22(32)27-12-10-25(11-13-27)16-7-5-6-15(17(16)23)19(29)26-8-3-4-9-26/h5-7,14,18H,3-4,8-13H2,1-2H3,(H,24,31).
What are the key properties of (2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate?
(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate has a molecular weight of 477.95 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 135342155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).