5-[3-[4-[(3E,5Z)-7-chlorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione

C20H29ClN4O3 — CID 121448672

IUPAC5-[3-[4-[(3E,5Z)-7-chlorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione
SMILESC=C/C(=C\C=C/CCl)N1CCN(C(=O)CCC2(C(C)C)NC(=O)NC2=O)CC1
InChIInChI=1S/C20H29ClN4O3/c1-4-16(7-5-6-10-21)24-11-13-25(14-12-24)17(26)8-9-20(15(2)3)18(27)22-19(28)23-20/h4-7,15H,1,8-14H2,2-3H3,(H2,22,23,27,28)/b6-5-,16-7+
InChIKeyRTXBZDDWRXQBDO-DKPKDLPHSA-N
MW408.93 g/mol
LogP2.01
Rot. Bonds8

About 5-[3-[4-[(3E,5Z)-7-chlorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione

5-[3-[4-[(3E,5Z)-7-chlorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione (PubChem CID 121448672) has the molecular formula C20H29ClN4O3 and a molecular weight of 408.93 g/mol. Its IUPAC name is 5-[3-[4-[(3E,5Z)-7-chlorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[4-[(3E,5Z)-7-chlorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione
PubChem CID121448672
Molecular FormulaC20H29ClN4O3
Molecular Weight408.93 g/mol
Exact Mass408.19
IUPAC Name5-[3-[4-[(3E,5Z)-7-chlorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione
SMILESC=C/C(=C\C=C/CCl)N1CCN(C(=O)CCC2(C(C)C)NC(=O)NC2=O)CC1
InChIInChI=1S/C20H29ClN4O3/c1-4-16(7-5-6-10-21)24-11-13-25(14-12-24)17(26)8-9-20(15(2)3)18(27)22-19(28)23-20/h4-7,15H,1,8-14H2,2-3H3,(H2,22,23,27,28)/b6-5-,16-7+
InChIKeyRTXBZDDWRXQBDO-DKPKDLPHSA-N
XLogP2.01
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[(3E,5Z)-7-chlorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[4-[(3E,5Z)-7-chlorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione (CID 121448672) is 5-[3-[4-[(3E,5Z)-7-chlorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[4-[(3E,5Z)-7-chlorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[4-[(3E,5Z)-7-chlorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione is C=C/C(=C\C=C/CCl)N1CCN(C(=O)CCC2(C(C)C)NC(=O)NC2=O)CC1.
What is the InChIKey of 5-[3-[4-[(3E,5Z)-7-chlorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione?
The InChIKey is RTXBZDDWRXQBDO-DKPKDLPHSA-N. The full InChI is InChI=1S/C20H29ClN4O3/c1-4-16(7-5-6-10-21)24-11-13-25(14-12-24)17(26)8-9-20(15(2)3)18(27)22-19(28)23-20/h4-7,15H,1,8-14H2,2-3H3,(H2,22,23,27,28)/b6-5-,16-7+.
What are the key properties of 5-[3-[4-[(3E,5Z)-7-chlorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione?
5-[3-[4-[(3E,5Z)-7-chlorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione has a molecular weight of 408.93 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(3E,5Z)-7-chlorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 121448672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).