5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione;ethane

C19H31ClN6O3 — CID 145108916

IUPAC5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione;ethane
SMILESCC.N/C(Cl)=C\C=C(/N)N1CCN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CC1
InChIInChI=1S/C17H25ClN6O3.C2H6/c18-12(19)3-4-13(20)23-7-9-24(10-8-23)14(25)5-6-17(11-1-2-11)15(26)21-16(27)22-17;1-2/h3-4,11H,1-2,5-10,19-20H2,(H2,21,22,26,27);1-2H3/b12-3-,13-4+;
InChIKeyKDCFFTAENUSQKR-FBGPQLBHSA-N
MW426.95 g/mol
LogP0.76
Rot. Bonds6

About 5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione;ethane

5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione;ethane (PubChem CID 145108916) has the molecular formula C19H31ClN6O3 and a molecular weight of 426.95 g/mol. Its IUPAC name is 5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione;ethane.

Molecular Properties

Compound Name5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione;ethane
PubChem CID145108916
Molecular FormulaC19H31ClN6O3
Molecular Weight426.95 g/mol
Exact Mass426.21
IUPAC Name5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione;ethane
SMILESCC.N/C(Cl)=C\C=C(/N)N1CCN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CC1
InChIInChI=1S/C17H25ClN6O3.C2H6/c18-12(19)3-4-13(20)23-7-9-24(10-8-23)14(25)5-6-17(11-1-2-11)15(26)21-16(27)22-17;1-2/h3-4,11H,1-2,5-10,19-20H2,(H2,21,22,26,27);1-2H3/b12-3-,13-4+;
InChIKeyKDCFFTAENUSQKR-FBGPQLBHSA-N
XLogP0.76
TPSA133.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione;ethane?
The IUPAC name of 5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione;ethane (CID 145108916) is 5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione;ethane.
What is the SMILES notation for 5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione;ethane?
The canonical SMILES for 5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione;ethane is CC.N/C(Cl)=C\C=C(/N)N1CCN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CC1.
What is the InChIKey of 5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione;ethane?
The InChIKey is KDCFFTAENUSQKR-FBGPQLBHSA-N. The full InChI is InChI=1S/C17H25ClN6O3.C2H6/c18-12(19)3-4-13(20)23-7-9-24(10-8-23)14(25)5-6-17(11-1-2-11)15(26)21-16(27)22-17;1-2/h3-4,11H,1-2,5-10,19-20H2,(H2,21,22,26,27);1-2H3/b12-3-,13-4+;.
What are the key properties of 5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione;ethane?
5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione;ethane has a molecular weight of 426.95 g/mol, XLogP of 0.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione;ethane is sourced from PubChem (CID 145108916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).