imino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium

C22H23F3N5O3+ — CID 58688766

IUPACimino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)C=[N+]=N)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H23F3N5O3/c1-3-5-15-18(8-7-16-20(15)33-29-21(16)22(23,24)25)32-11-4-10-30(2)19-9-6-14(12-27-19)17(31)13-28-26/h6-9,12-13,26H,3-5,10-11H2,1-2H3/q+1
InChIKeySQEDSKWMQJISIQ-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.59
Rot. Bonds10

About imino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium

imino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium (PubChem CID 58688766) has the molecular formula C22H23F3N5O3+ and a molecular weight of 462.45 g/mol. Its IUPAC name is imino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium.

Molecular Properties

Compound Nameimino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium
PubChem CID58688766
Molecular FormulaC22H23F3N5O3+
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Nameimino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)C=[N+]=N)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H23F3N5O3/c1-3-5-15-18(8-7-16-20(15)33-29-21(16)22(23,24)25)32-11-4-10-30(2)19-9-6-14(12-27-19)17(31)13-28-26/h6-9,12-13,26H,3-5,10-11H2,1-2H3/q+1
InChIKeySQEDSKWMQJISIQ-UHFFFAOYSA-N
XLogP4.59
TPSA106.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze imino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyrazin-2-yl)acetic acid
CID 11503359
2-(2-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyrimidin-5-yl)acetic acid
CID 11576047
2-(6-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyridin-3-yl)acetic acid
CID 11619338
4-[5-[5-[(3-Ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118491903
4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139409533
3-[[3-(Pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile
CID 139409538
4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139409539
4-phenylmethoxy-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139409543
4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139409585
4-[(2-fluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139409691
4-[(2-methylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139409724
4-[(3-methylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139409728

Frequently Asked Questions

What is the IUPAC name of imino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium?
The IUPAC name of imino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium (CID 58688766) is imino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium.
What is the SMILES notation for imino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium?
The canonical SMILES for imino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium is CCCc1c(OCCCN(C)c2ccc(C(=O)C=[N+]=N)cn2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of imino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium?
The InChIKey is SQEDSKWMQJISIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N5O3/c1-3-5-15-18(8-7-16-20(15)33-29-21(16)22(23,24)25)32-11-4-10-30(2)19-9-6-14(12-27-19)17(31)13-28-26/h6-9,12-13,26H,3-5,10-11H2,1-2H3/q+1.
What are the key properties of imino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium?
imino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium has a molecular weight of 462.45 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoethylidene]azanium is sourced from PubChem (CID 58688766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).