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

C17H25ClN6O3 — CID 137467896

IUPAC5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
SMILESN/C(Cl)=C\C=C(/N)N1CCN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CC1
InChIInChI=1S/C17H25ClN6O3/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/h3-4,11H,1-2,5-10,19-20H2,(H2,21,22,26,27)/b12-3-,13-4+
InChIKeyBKHWWTYMZSLLNP-CTBHOMQYSA-N
MW396.88 g/mol
LogP-0.26
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

5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione (PubChem CID 137467896) has the molecular formula C17H25ClN6O3 and a molecular weight of 396.88 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.

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
PubChem CID137467896
Molecular FormulaC17H25ClN6O3
Molecular Weight396.88 g/mol
Exact Mass396.17
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
SMILESN/C(Cl)=C\C=C(/N)N1CCN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CC1
InChIInChI=1S/C17H25ClN6O3/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/h3-4,11H,1-2,5-10,19-20H2,(H2,21,22,26,27)/b12-3-,13-4+
InChIKeyBKHWWTYMZSLLNP-CTBHOMQYSA-N
XLogP-0.26
TPSA133.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 5-0.26
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?
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 (CID 137467896) 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.
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?
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 is 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?
The InChIKey is BKHWWTYMZSLLNP-CTBHOMQYSA-N. The full InChI is InChI=1S/C17H25ClN6O3/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/h3-4,11H,1-2,5-10,19-20H2,(H2,21,22,26,27)/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?
5-cyclopropyl-5-[3-[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione has a molecular weight of 396.88 g/mol, XLogP of -0.26, 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 is sourced from PubChem (CID 137467896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).