2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane

C23H32N6O — CID 156887737

IUPAC2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane
SMILESCCC.CCC1=CC(c2ccc(-n3ccnc3)cc2O)=NN=C(N2CCNCC2)C1
InChIInChI=1S/C20H24N6O.C3H8/c1-2-15-11-18(23-24-20(12-15)25-8-5-21-6-9-25)17-4-3-16(13-19(17)27)26-10-7-22-14-26;1-3-2/h3-4,7,10-11,13-14,21,27H,2,5-6,8-9,12H2,1H3;3H2,1-2H3
InChIKeyFSKVYKRMZXRUJB-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.74
Rot. Bonds3

About 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane

2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane (PubChem CID 156887737) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane.

Molecular Properties

Compound Name2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane
PubChem CID156887737
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane
SMILESCCC.CCC1=CC(c2ccc(-n3ccnc3)cc2O)=NN=C(N2CCNCC2)C1
InChIInChI=1S/C20H24N6O.C3H8/c1-2-15-11-18(23-24-20(12-15)25-8-5-21-6-9-25)17-4-3-16(13-19(17)27)26-10-7-22-14-26;1-3-2/h3-4,7,10-11,13-14,21,27H,2,5-6,8-9,12H2,1H3;3H2,1-2H3
InChIKeyFSKVYKRMZXRUJB-UHFFFAOYSA-N
XLogP3.74
TPSA78.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol
CID 156887595
(Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride
CID 156887871
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol
CID 156887475
5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane
CID 156887386
5-imidazol-1-yl-2-[3-[methyl(piperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 162777580
2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol
CID 153348690
5-imidazol-1-yl-2-[3-(1-piperidin-4-ylethenyl)-1,2,4-triazin-6-yl]phenol
CID 162777617
2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
CID 153348863
2-bromo-5-imidazol-1-ylphenol
CID 84701020
5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 162777616
2-[5-[(Z)-[(3S)-3-fluoropiperidin-4-ylidene]methyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 155047272
5-imidazol-1-yl-2-[3-[(3S)-pyrrolidin-3-yl]sulfanyl-1,2,4-triazin-6-yl]phenol
CID 162777649

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane?
The IUPAC name of 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane (CID 156887737) is 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane.
What is the SMILES notation for 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane?
The canonical SMILES for 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane is CCC.CCC1=CC(c2ccc(-n3ccnc3)cc2O)=NN=C(N2CCNCC2)C1.
What is the InChIKey of 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane?
The InChIKey is FSKVYKRMZXRUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O.C3H8/c1-2-15-11-18(23-24-20(12-15)25-8-5-21-6-9-25)17-4-3-16(13-19(17)27)26-10-7-22-14-26;1-3-2/h3-4,7,10-11,13-14,21,27H,2,5-6,8-9,12H2,1H3;3H2,1-2H3.
What are the key properties of 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane?
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane has a molecular weight of 408.55 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane is sourced from PubChem (CID 156887737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).