2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile

C21H27N5O2 — CID 10500060

IUPAC2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1
InChIInChI=1S/C21H27N5O2/c22-16-17-6-1-2-7-18(17)24-14-12-23(13-15-24)9-3-4-10-26-20(27)19-8-5-11-25(19)21(26)28/h1-2,6-7,19H,3-5,8-15H2
InChIKeyLGFUAUAKAMZTHA-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.89
Rot. Bonds6

About 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile

2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile (PubChem CID 10500060) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile
PubChem CID10500060
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1
InChIInChI=1S/C21H27N5O2/c22-16-17-6-1-2-7-18(17)24-14-12-23(13-15-24)9-3-4-10-26-20(27)19-8-5-11-25(19)21(26)28/h1-2,6-7,19H,3-5,8-15H2
InChIKeyLGFUAUAKAMZTHA-UHFFFAOYSA-N
XLogP1.89
TPSA70.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile (CID 10500060) is 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile?
The InChIKey is LGFUAUAKAMZTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c22-16-17-6-1-2-7-18(17)24-14-12-23(13-15-24)9-3-4-10-26-20(27)19-8-5-11-25(19)21(26)28/h1-2,6-7,19H,3-5,8-15H2.
What are the key properties of 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile?
2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile has a molecular weight of 381.48 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 10500060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).