5-[3-[4-[(2E,4E)-5-chloro-4-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione

C21H29ClN4O3 — CID 137468144

IUPAC5-[3-[4-[(2E,4E)-5-chloro-4-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
SMILESC=C/C(Cl)=C(C)\C(=C/C)N1CCN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CC1
InChIInChI=1S/C21H29ClN4O3/c1-4-16(22)14(3)17(5-2)25-10-12-26(13-11-25)18(27)8-9-21(15-6-7-15)19(28)23-20(29)24-21/h4-5,15H,1,6-13H2,2-3H3,(H2,23,24,28,29)/b16-14+,17-5+
InChIKeyRXVCYXOLVIVSJM-OIBWNNAUSA-N
MW420.94 g/mol
LogP2.50
Rot. Bonds7

About 5-[3-[4-[(2E,4E)-5-chloro-4-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione

5-[3-[4-[(2E,4E)-5-chloro-4-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione (PubChem CID 137468144) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is 5-[3-[4-[(2E,4E)-5-chloro-4-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[4-[(2E,4E)-5-chloro-4-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
PubChem CID137468144
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Name5-[3-[4-[(2E,4E)-5-chloro-4-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
SMILESC=C/C(Cl)=C(C)\C(=C/C)N1CCN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CC1
InChIInChI=1S/C21H29ClN4O3/c1-4-16(22)14(3)17(5-2)25-10-12-26(13-11-25)18(27)8-9-21(15-6-7-15)19(28)23-20(29)24-21/h4-5,15H,1,6-13H2,2-3H3,(H2,23,24,28,29)/b16-14+,17-5+
InChIKeyRXVCYXOLVIVSJM-OIBWNNAUSA-N
XLogP2.50
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(2E,4E)-5-chloro-4-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[4-[(2E,4E)-5-chloro-4-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione (CID 137468144) is 5-[3-[4-[(2E,4E)-5-chloro-4-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[4-[(2E,4E)-5-chloro-4-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[4-[(2E,4E)-5-chloro-4-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione is C=C/C(Cl)=C(C)\C(=C/C)N1CCN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CC1.
What is the InChIKey of 5-[3-[4-[(2E,4E)-5-chloro-4-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The InChIKey is RXVCYXOLVIVSJM-OIBWNNAUSA-N. The full InChI is InChI=1S/C21H29ClN4O3/c1-4-16(22)14(3)17(5-2)25-10-12-26(13-11-25)18(27)8-9-21(15-6-7-15)19(28)23-20(29)24-21/h4-5,15H,1,6-13H2,2-3H3,(H2,23,24,28,29)/b16-14+,17-5+.
What are the key properties of 5-[3-[4-[(2E,4E)-5-chloro-4-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
5-[3-[4-[(2E,4E)-5-chloro-4-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione has a molecular weight of 420.94 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(2E,4E)-5-chloro-4-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione is sourced from PubChem (CID 137468144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).