N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide

C24H28ClFN2O3 — CID 138736376

IUPACN-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H28ClFN2O3/c1-16(23(30)28-14-17-5-7-18(8-6-17)24(2,3)4)11-12-27-22(29)15-31-19-9-10-20(25)21(26)13-19/h5-10,13H,1,11-12,14-15H2,2-4H3,(H,27,29)(H,28,30)
InChIKeyMIWKVHQQLBETGR-UHFFFAOYSA-N
MW446.95 g/mol
LogP4.53
Rot. Bonds9

About N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide

N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide (PubChem CID 138736376) has the molecular formula C24H28ClFN2O3 and a molecular weight of 446.95 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide
PubChem CID138736376
Molecular FormulaC24H28ClFN2O3
Molecular Weight446.95 g/mol
Exact Mass446.18
IUPAC NameN-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H28ClFN2O3/c1-16(23(30)28-14-17-5-7-18(8-6-17)24(2,3)4)11-12-27-22(29)15-31-19-9-10-20(25)21(26)13-19/h5-10,13H,1,11-12,14-15H2,2-4H3,(H,27,29)(H,28,30)
InChIKeyMIWKVHQQLBETGR-UHFFFAOYSA-N
XLogP4.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide
CID 138736339
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(4-methyl-3-pyridinyl)methyl]butanamide
CID 166896229
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide
CID 155265235
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-oxobutyl]acetamide
CID 138632283
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]-2-phenylacetamide
CID 138632411
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(trifluoromethyl)-1,2-oxazole-5-carboxamide
CID 155264848
2-(4-chloro-3-fluorophenoxy)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)but-3-enyl]acetamide
CID 167268053
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 138632728
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-methoxypyridine-2-carboxamide
CID 155264549
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide (CID 138736376) is N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide is C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)C(=O)NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide?
The InChIKey is MIWKVHQQLBETGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN2O3/c1-16(23(30)28-14-17-5-7-18(8-6-17)24(2,3)4)11-12-27-22(29)15-31-19-9-10-20(25)21(26)13-19/h5-10,13H,1,11-12,14-15H2,2-4H3,(H,27,29)(H,28,30).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide?
N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide has a molecular weight of 446.95 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide is sourced from PubChem (CID 138736376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).