N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide

C21H23ClFN3O3 — CID 155264645

IUPACN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide
SMILESC=C(CCNC(=O)c1ccccc1N(C)C)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C21H23ClFN3O3/c1-14(25-20(27)13-29-15-8-9-17(22)18(23)12-15)10-11-24-21(28)16-6-4-5-7-19(16)26(2)3/h4-9,12H,1,10-11,13H2,2-3H3,(H,24,28)(H,25,27)
InChIKeyCXNGWLDFBZZPON-UHFFFAOYSA-N
MW419.88 g/mol
LogP3.37
Rot. Bonds9

About N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide (PubChem CID 155264645) has the molecular formula C21H23ClFN3O3 and a molecular weight of 419.88 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide
PubChem CID155264645
Molecular FormulaC21H23ClFN3O3
Molecular Weight419.88 g/mol
Exact Mass419.14
IUPAC NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide
SMILESC=C(CCNC(=O)c1ccccc1N(C)C)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C21H23ClFN3O3/c1-14(25-20(27)13-29-15-8-9-17(22)18(23)12-15)10-11-24-21(28)16-6-4-5-7-19(16)26(2)3/h4-9,12H,1,10-11,13H2,2-3H3,(H,24,28)(H,25,27)
InChIKeyCXNGWLDFBZZPON-UHFFFAOYSA-N
XLogP3.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-2-phenylacetamide
CID 138632411
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-methylpyridine-2-carboxamide
CID 170000150
4-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-fluorobenzamide
CID 155264716
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5,6-dimethylpyrazine-2-carboxamide
CID 155264535
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-6-methoxypyridine-3-carboxamide
CID 155264448
5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide
CID 155265207
benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate
CID 155302893
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide
CID 155264613
N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 170002997
2-acetamido-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]thiophene-3-carboxamide
CID 155264630
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 155264774
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-methoxypyridine-2-carboxamide
CID 155264549

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide (CID 155264645) is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide is C=C(CCNC(=O)c1ccccc1N(C)C)NC(=O)COc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide?
The InChIKey is CXNGWLDFBZZPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O3/c1-14(25-20(27)13-29-15-8-9-17(22)18(23)12-15)10-11-24-21(28)16-6-4-5-7-19(16)26(2)3/h4-9,12H,1,10-11,13H2,2-3H3,(H,24,28)(H,25,27).
What are the key properties of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide?
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide has a molecular weight of 419.88 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide is sourced from PubChem (CID 155264645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).