2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide

C28H33N5O2 — CID 174247797

IUPAC2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
SMILES[H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NC4CCN(CC)C4)c(CC)c3)c2)cc1NC
InChIInChI=1S/C28H33N5O2/c1-4-19-14-20(7-9-25(19)28(34)32-22-11-13-33(5-2)18-22)27-16-24(10-12-31-27)35-23-8-6-21(17-29)26(15-23)30-3/h6-10,12,14-17,22,29-30H,4-5,11,13,18H2,1-3H3,(H,32,34)/b29-17+
InChIKeyGAJLOGSLROTOMQ-STBIYBPSSA-N
MW471.61 g/mol
LogP4.97
Rot. Bonds9

About 2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide

2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide (PubChem CID 174247797) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
PubChem CID174247797
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
SMILES[H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NC4CCN(CC)C4)c(CC)c3)c2)cc1NC
InChIInChI=1S/C28H33N5O2/c1-4-19-14-20(7-9-25(19)28(34)32-22-11-13-33(5-2)18-22)27-16-24(10-12-31-27)35-23-8-6-21(17-29)26(15-23)30-3/h6-10,12,14-17,22,29-30H,4-5,11,13,18H2,1-3H3,(H,32,34)/b29-17+
InChIKeyGAJLOGSLROTOMQ-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

N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 171537571
N-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 171537423
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
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
2-ethyl-N-(1-ethylazetidin-3-yl)-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide
CID 171537648
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
N-(azetidin-3-yl)-4-[4-[(5-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-ethylbenzamide
CID 171537861
5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one
CID 171537702

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide?
The IUPAC name of 2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide (CID 174247797) is 2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide.
What is the SMILES notation for 2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide?
The canonical SMILES for 2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide is [H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NC4CCN(CC)C4)c(CC)c3)c2)cc1NC.
What is the InChIKey of 2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide?
The InChIKey is GAJLOGSLROTOMQ-STBIYBPSSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-4-19-14-20(7-9-25(19)28(34)32-22-11-13-33(5-2)18-22)27-16-24(10-12-31-27)35-23-8-6-21(17-29)26(15-23)30-3/h6-10,12,14-17,22,29-30H,4-5,11,13,18H2,1-3H3,(H,32,34)/b29-17+.
What are the key properties of 2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide?
2-ethyl-N-(1-ethylpyrrolidin-3-yl)-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 2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide is sourced from PubChem (CID 174247797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).