N-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide

C30H36FN3O4 — CID 71049772

IUPACN-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide
SMILESCOc1ccc(NC(C)(C)C(C)(C)NC(C)=O)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChIInChI=1S/C30H36FN3O4/c1-20(35)32-29(3,4)30(5,6)33-26-15-14-25(37-7)17-22(26)19-34(21(2)36)27-18-23(31)13-16-28(27)38-24-11-9-8-10-12-24/h8-18,33H,19H2,1-7H3,(H,32,35)
InChIKeyYSBUXNREXXCLPC-UHFFFAOYSA-N
MW521.63 g/mol
LogP6.28
Rot. Bonds10

About N-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide

N-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide (PubChem CID 71049772) has the molecular formula C30H36FN3O4 and a molecular weight of 521.63 g/mol. Its IUPAC name is N-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide
PubChem CID71049772
Molecular FormulaC30H36FN3O4
Molecular Weight521.63 g/mol
Exact Mass521.27
IUPAC NameN-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide
SMILESCOc1ccc(NC(C)(C)C(C)(C)NC(C)=O)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChIInChI=1S/C30H36FN3O4/c1-20(35)32-29(3,4)30(5,6)33-26-15-14-25(37-7)17-22(26)19-34(21(2)36)27-18-23(31)13-16-28(27)38-24-11-9-8-10-12-24/h8-18,33H,19H2,1-7H3,(H,32,35)
InChIKeyYSBUXNREXXCLPC-UHFFFAOYSA-N
XLogP6.28
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(fluoromethyl)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide
CID 22556111
N-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide
CID 67746702
N-(5-fluoro-2-phenoxyphenyl)-N-[(5-methoxy-2-phenylmethoxyphenyl)methyl]acetamide
CID 59765851
N-(5-amino-2-phenoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 71470709
N-(5-fluoro-2-phenoxyphenyl)-N-[[5-methoxy-2-[2-(1-methoxycyclohexyl)oxyethoxy]phenyl]methyl]acetamide
CID 24785289
N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[(4-fluorophenyl)methoxy]phenyl]acetamide
CID 139823912
N-[(2,3-dimethoxyphenyl)methyl]-N-(2-phenoxyphenyl)acetamide
CID 71198512
N-(5-chloro-2-phenoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-fluoroacetamide
CID 122591164
N-[(2,5-dimethoxyphenyl)methyl]-N-(5-fluoro-2-phenoxycyclohexa-1,5-dien-1-yl)acetamide
CID 54267361
(111C)methyl 2-[(N-acetyl-2-phenoxyanilino)methyl]benzoate
CID 11624963
N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]-N-[2-(4-fluorophenoxy)-3-pyridinyl]acetamide;N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]-N-[2-(4-iodophenoxy)-3-pyridinyl]acetamide;N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]-N-(2-phenoxy-3-pyridinyl)acetamide
CID 159302896
N-[(4-methoxyphenyl)methyl]-N-(4-phenoxy-3-pyridinyl)acetamide
CID 75412382

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide?
The IUPAC name of N-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide (CID 71049772) is N-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide.
What is the SMILES notation for N-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide?
The canonical SMILES for N-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide is COc1ccc(NC(C)(C)C(C)(C)NC(C)=O)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1.
What is the InChIKey of N-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide?
The InChIKey is YSBUXNREXXCLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4/c1-20(35)32-29(3,4)30(5,6)33-26-15-14-25(37-7)17-22(26)19-34(21(2)36)27-18-23(31)13-16-28(27)38-24-11-9-8-10-12-24/h8-18,33H,19H2,1-7H3,(H,32,35).
What are the key properties of N-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide?
N-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide has a molecular weight of 521.63 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide is sourced from PubChem (CID 71049772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).