2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane

C24H28Cl2FN5O2 — CID 176997289

IUPAC2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane
SMILESC=CC(=O)N1CC(Nc2ccc(/C(C)=N/CC(N)=O)c(N)c2)(c2c(F)ccc(Cl)c2Cl)C1.CC
InChIInChI=1S/C22H22Cl2FN5O2.C2H6/c1-3-19(32)30-10-22(11-30,20-16(25)7-6-15(23)21(20)24)29-13-4-5-14(17(26)8-13)12(2)28-9-18(27)31;1-2/h3-8,29H,1,9-11,26H2,2H3,(H2,27,31);1-2H3/b28-12+;
InChIKeyQDRUOHCLEYOBKI-ZAJJSZMNSA-N
MW508.43 g/mol
LogP4.37
Rot. Bonds7

About 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane

2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane (PubChem CID 176997289) has the molecular formula C24H28Cl2FN5O2 and a molecular weight of 508.43 g/mol. Its IUPAC name is 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane.

Molecular Properties

Compound Name2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane
PubChem CID176997289
Molecular FormulaC24H28Cl2FN5O2
Molecular Weight508.43 g/mol
Exact Mass507.16
IUPAC Name2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane
SMILESC=CC(=O)N1CC(Nc2ccc(/C(C)=N/CC(N)=O)c(N)c2)(c2c(F)ccc(Cl)c2Cl)C1.CC
InChIInChI=1S/C22H22Cl2FN5O2.C2H6/c1-3-19(32)30-10-22(11-30,20-16(25)7-6-15(23)21(20)24)29-13-4-5-14(17(26)8-13)12(2)28-9-18(27)31;1-2/h3-8,29H,1,9-11,26H2,2H3,(H2,27,31);1-2H3/b28-12+;
InChIKeyQDRUOHCLEYOBKI-ZAJJSZMNSA-N
XLogP4.37
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide
CID 176997286
2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene
CID 176997283
tert-butyl 3-[3-amino-5-fluoro-4-[C-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbonimidoyl]anilino]-3-(2,3-dichloro-6-fluorophenyl)pyrrolidine-1-carboxylate
CID 176996799
7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one
CID 176997323
N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide
CID 176996835
tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate
CID 176997455
[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium
CID 176996975
1-[2-amino-4-(2,6-difluoroanilino)phenyl]ethanone
CID 104528342
N-(3-amino-4-chlorophenyl)-2-chloro-3-fluorobenzamide
CID 81454097
7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 176997041
N-(3-amino-4-fluorophenyl)-2-chloro-3-fluorobenzamide
CID 81453774
6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane
CID 176997390

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane?
The IUPAC name of 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane (CID 176997289) is 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane.
What is the SMILES notation for 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane?
The canonical SMILES for 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane is C=CC(=O)N1CC(Nc2ccc(/C(C)=N/CC(N)=O)c(N)c2)(c2c(F)ccc(Cl)c2Cl)C1.CC.
What is the InChIKey of 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane?
The InChIKey is QDRUOHCLEYOBKI-ZAJJSZMNSA-N. The full InChI is InChI=1S/C22H22Cl2FN5O2.C2H6/c1-3-19(32)30-10-22(11-30,20-16(25)7-6-15(23)21(20)24)29-13-4-5-14(17(26)8-13)12(2)28-9-18(27)31;1-2/h3-8,29H,1,9-11,26H2,2H3,(H2,27,31);1-2H3/b28-12+;.
What are the key properties of 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane?
2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane has a molecular weight of 508.43 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane is sourced from PubChem (CID 176997289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).