3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol

C21H28N2O2 — CID 142644290

IUPAC3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol
SMILESCCCCC1(CC)CN(c2ccccc2)c2ccc(O)cc2[NH+]([O-])C1
InChIInChI=1S/C21H28N2O2/c1-3-5-13-21(4-2)15-22(17-9-7-6-8-10-17)19-12-11-18(24)14-20(19)23(25)16-21/h6-12,14,23-24H,3-5,13,15-16H2,1-2H3
InChIKeyOITHZOOEUXHCHY-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.14
Rot. Bonds5

About 3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol

3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol (PubChem CID 142644290) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol.

Molecular Properties

Compound Name3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol
PubChem CID142644290
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol
SMILESCCCCC1(CC)CN(c2ccccc2)c2ccc(O)cc2[NH+]([O-])C1
InChIInChI=1S/C21H28N2O2/c1-3-5-13-21(4-2)15-22(17-9-7-6-8-10-17)19-12-11-18(24)14-20(19)23(25)16-21/h6-12,14,23-24H,3-5,13,15-16H2,1-2H3
InChIKeyOITHZOOEUXHCHY-UHFFFAOYSA-N
XLogP4.14
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol
CID 57123939
(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 10479011
(Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146271750
3-[(3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
CID 175099978
3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane
CID 153372058
3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 146268746
2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid
CID 18442481
7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 22393125
3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268912
3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium
CID 172821160
3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268789
3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154674002

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol?
The IUPAC name of 3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol (CID 142644290) is 3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol.
What is the SMILES notation for 3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol?
The canonical SMILES for 3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol is CCCCC1(CC)CN(c2ccccc2)c2ccc(O)cc2[NH+]([O-])C1.
What is the InChIKey of 3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol?
The InChIKey is OITHZOOEUXHCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-3-5-13-21(4-2)15-22(17-9-7-6-8-10-17)19-12-11-18(24)14-20(19)23(25)16-21/h6-12,14,23-24H,3-5,13,15-16H2,1-2H3.
What are the key properties of 3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol?
3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol has a molecular weight of 340.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol is sourced from PubChem (CID 142644290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).