N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide

C28H33N5O2 — CID 171537571

IUPACN-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
SMILES[H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NC4CC(N(C)C)C4)c(CC)c3)c2)cc1NC
InChIInChI=1S/C28H33N5O2/c1-5-18-12-19(7-9-25(18)28(34)32-21-13-22(14-21)33(3)4)27-16-24(10-11-31-27)35-23-8-6-20(17-29)26(15-23)30-2/h6-12,15-17,21-22,29-30H,5,13-14H2,1-4H3,(H,32,34)/b29-17+
InChIKeyWZAJHWJRNMOYHD-STBIYBPSSA-N
MW471.61 g/mol
LogP4.97
Rot. Bonds9

About N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide

N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide (PubChem CID 171537571) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
PubChem CID171537571
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC NameN-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
SMILES[H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NC4CC(N(C)C)C4)c(CC)c3)c2)cc1NC
InChIInChI=1S/C28H33N5O2/c1-5-18-12-19(7-9-25(18)28(34)32-21-13-22(14-21)33(3)4)27-16-24(10-11-31-27)35-23-8-6-20(17-29)26(15-23)30-2/h6-12,15-17,21-22,29-30H,5,13-14H2,1-4H3,(H,32,34)/b29-17+
InChIKeyWZAJHWJRNMOYHD-STBIYBPSSA-N
XLogP4.97
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
CID 171537594
2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-methylbenzamide
CID 171537685
N-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 171537423
2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 174247797
2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 171537504
ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide
CID 171537501
ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride
CID 171537404
1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone
CID 174251684
4-[4-[3-(ethylamino)-4-methanimidoylphenoxy]-2-pyridinyl]-2-methylbenzamide
CID 171537255
4-[4-[4-ethanimidoyl-3-fluoro-5-(methylamino)phenoxy]-2-pyridinyl]-2-ethylbenzamide
CID 171537317
N-(azetidin-3-yl)-4-[4-[(5-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-ethylbenzamide
CID 171537861
2-ethyl-N-(1-ethylazetidin-3-yl)-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide
CID 171537648

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide?
The IUPAC name of N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide (CID 171537571) is N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide.
What is the SMILES notation for N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide?
The canonical SMILES for N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide is [H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NC4CC(N(C)C)C4)c(CC)c3)c2)cc1NC.
What is the InChIKey of N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide?
The InChIKey is WZAJHWJRNMOYHD-STBIYBPSSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-5-18-12-19(7-9-25(18)28(34)32-21-13-22(14-21)33(3)4)27-16-24(10-11-31-27)35-23-8-6-20(17-29)26(15-23)30-2/h6-12,15-17,21-22,29-30H,5,13-14H2,1-4H3,(H,32,34)/b29-17+.
What are the key properties of N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide?
N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide has a molecular weight of 471.61 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide is sourced from PubChem (CID 171537571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).