ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide

C27H33N5O2 — CID 171537501

IUPACethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide
SMILESCC.[H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NC4CN(C)C4)c(C)c3)c2)cc1NC
InChIInChI=1S/C25H27N5O2.C2H6/c1-16-10-17(5-7-22(16)25(31)29-19-14-30(3)15-19)24-12-21(8-9-28-24)32-20-6-4-18(13-26)23(11-20)27-2;1-2/h4-13,19,26-27H,14-15H2,1-3H3,(H,29,31);1-2H3/b26-13+;
InChIKeyMIPBHAOGHFKVKR-WDEXQARFSA-N
MW459.59 g/mol
LogP4.96
Rot. Bonds7

About ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide

ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide (PubChem CID 171537501) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide.

Molecular Properties

Compound Nameethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide
PubChem CID171537501
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Nameethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide
SMILESCC.[H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NC4CN(C)C4)c(C)c3)c2)cc1NC
InChIInChI=1S/C25H27N5O2.C2H6/c1-16-10-17(5-7-22(16)25(31)29-19-14-30(3)15-19)24-12-21(8-9-28-24)32-20-6-4-18(13-26)23(11-20)27-2;1-2/h4-13,19,26-27H,14-15H2,1-3H3,(H,29,31);1-2H3/b26-13+;
InChIKeyMIPBHAOGHFKVKR-WDEXQARFSA-N
XLogP4.96
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide?
The IUPAC name of ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide (CID 171537501) is ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide.
What is the SMILES notation for ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide?
The canonical SMILES for ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide is CC.[H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NC4CN(C)C4)c(C)c3)c2)cc1NC.
What is the InChIKey of ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide?
The InChIKey is MIPBHAOGHFKVKR-WDEXQARFSA-N. The full InChI is InChI=1S/C25H27N5O2.C2H6/c1-16-10-17(5-7-22(16)25(31)29-19-14-30(3)15-19)24-12-21(8-9-28-24)32-20-6-4-18(13-26)23(11-20)27-2;1-2/h4-13,19,26-27H,14-15H2,1-3H3,(H,29,31);1-2H3/b26-13+;.
What are the key properties of ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide?
ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide has a molecular weight of 459.59 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide is sourced from PubChem (CID 171537501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).