N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide

C20H22ClFN4O3 — CID 155265235

IUPACN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)c1ccc(CNN)cc1
InChIInChI=1S/C20H22ClFN4O3/c1-13(26-20(28)15-4-2-14(3-5-15)11-25-23)8-9-24-19(27)12-29-16-6-7-17(21)18(22)10-16/h2-7,10,25H,1,8-9,11-12,23H2,(H,24,27)(H,26,28)
InChIKeyNVYKMCSDEBGRHV-UHFFFAOYSA-N
MW420.87 g/mol
LogP2.27
Rot. Bonds10

About N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide (PubChem CID 155265235) has the molecular formula C20H22ClFN4O3 and a molecular weight of 420.87 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide
PubChem CID155265235
Molecular FormulaC20H22ClFN4O3
Molecular Weight420.87 g/mol
Exact Mass420.14
IUPAC NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)c1ccc(CNN)cc1
InChIInChI=1S/C20H22ClFN4O3/c1-13(26-20(28)15-4-2-14(3-5-15)11-25-23)8-9-24-19(27)12-29-16-6-7-17(21)18(22)10-16/h2-7,10,25H,1,8-9,11-12,23H2,(H,24,27)(H,26,28)
InChIKeyNVYKMCSDEBGRHV-UHFFFAOYSA-N
XLogP2.27
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-fluorobenzamide
CID 155264716
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-5-carboxamide
CID 155264572
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-2-phenylacetamide
CID 138632411
N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide
CID 138736376
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(trifluoromethyl)-1,2-oxazole-5-carboxamide
CID 155264848
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-methoxypyridine-2-carboxamide
CID 155264549
(E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 138632707
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide
CID 155264616
2-acetamido-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]thiophene-3-carboxamide
CID 155264630
benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate
CID 155302893
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-6-methoxypyridine-3-carboxamide
CID 155264448
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide
CID 155264613

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide (CID 155265235) is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide is C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)c1ccc(CNN)cc1.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide?
The InChIKey is NVYKMCSDEBGRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O3/c1-13(26-20(28)15-4-2-14(3-5-15)11-25-23)8-9-24-19(27)12-29-16-6-7-17(21)18(22)10-16/h2-7,10,25H,1,8-9,11-12,23H2,(H,24,27)(H,26,28).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide?
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide has a molecular weight of 420.87 g/mol, XLogP of 2.27, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide is sourced from PubChem (CID 155265235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).