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

C27H31N5O2 — CID 171537423

IUPACN-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
SMILES[H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)N[C@H]4CN(C)[C@H]4C)c(CC)c3)c2)cc1NC
InChIInChI=1S/C27H31N5O2/c1-5-18-12-19(7-9-23(18)27(33)31-26-16-32(4)17(26)2)25-14-22(10-11-30-25)34-21-8-6-20(15-28)24(13-21)29-3/h6-15,17,26,28-29H,5,16H2,1-4H3,(H,31,33)/b28-15+/t17-,26-/m0/s1
InChIKeyGOAKYOGBHLCZKG-VRPCNHBCSA-N
MW457.58 g/mol
LogP4.57
Rot. Bonds8

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

N-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide (PubChem CID 171537423) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
PubChem CID171537423
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
SMILES[H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)N[C@H]4CN(C)[C@H]4C)c(CC)c3)c2)cc1NC
InChIInChI=1S/C27H31N5O2/c1-5-18-12-19(7-9-23(18)27(33)31-26-16-32(4)17(26)2)25-14-22(10-11-30-25)34-21-8-6-20(15-28)24(13-21)29-3/h6-15,17,26,28-29H,5,16H2,1-4H3,(H,31,33)/b28-15+/t17-,26-/m0/s1
InChIKeyGOAKYOGBHLCZKG-VRPCNHBCSA-N
XLogP4.57
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.57
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-methylbenzamide
CID 171537685
N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 171537571
2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 174247797
2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
CID 171537594
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
2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane
CID 171537631
5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one
CID 171537702
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-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide?
The IUPAC name of N-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide (CID 171537423) is N-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide.
What is the SMILES notation for N-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide?
The canonical SMILES for N-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide is [H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)N[C@H]4CN(C)[C@H]4C)c(CC)c3)c2)cc1NC.
What is the InChIKey of N-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide?
The InChIKey is GOAKYOGBHLCZKG-VRPCNHBCSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-5-18-12-19(7-9-23(18)27(33)31-26-16-32(4)17(26)2)25-14-22(10-11-30-25)34-21-8-6-20(15-28)24(13-21)29-3/h6-15,17,26,28-29H,5,16H2,1-4H3,(H,31,33)/b28-15+/t17-,26-/m0/s1.
What are the key properties of N-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide?
N-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide has a molecular weight of 457.58 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide is sourced from PubChem (CID 171537423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).