N-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide

C26H28FN3O3 — CID 67746702

IUPACN-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide
SMILESC=C(N)CCNc1ccc(OC)cc1CN(C(C)=O)c1cc(F)ccc1Oc1ccccc1
InChIInChI=1S/C26H28FN3O3/c1-18(28)13-14-29-24-11-10-23(32-3)15-20(24)17-30(19(2)31)25-16-21(27)9-12-26(25)33-22-7-5-4-6-8-22/h4-12,15-16,29H,1,13-14,17,28H2,2-3H3
InChIKeyCBTYXHXWIWAQDS-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.45
Rot. Bonds10

About N-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide

N-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide (PubChem CID 67746702) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide
PubChem CID67746702
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC NameN-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide
SMILESC=C(N)CCNc1ccc(OC)cc1CN(C(C)=O)c1cc(F)ccc1Oc1ccccc1
InChIInChI=1S/C26H28FN3O3/c1-18(28)13-14-29-24-11-10-23(32-3)15-20(24)17-30(19(2)31)25-16-21(27)9-12-26(25)33-22-7-5-4-6-8-22/h4-12,15-16,29H,1,13-14,17,28H2,2-3H3
InChIKeyCBTYXHXWIWAQDS-UHFFFAOYSA-N
XLogP5.45
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.45
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-[3-[2-[(N-acetyl-5-fluoro-2-phenoxyanilino)methyl]-4-methoxyanilino]-2,3-dimethylbutan-2-yl]acetamide
CID 71049772
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-(5-chloro-2-phenoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-fluoroacetamide
CID 122591164
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
(111C)methyl 2-[(N-acetyl-2-phenoxyanilino)methyl]benzoate
CID 11624963
N-[(2,3-dimethoxyphenyl)methyl]-N-(2-phenoxyphenyl)acetamide
CID 71198512
N-[(2,5-dimethoxyphenyl)methyl]-N-(5-fluoro-2-phenoxycyclohexa-1,5-dien-1-yl)acetamide
CID 54267361
N-[(4-methoxyphenyl)methyl]-N-(4-phenoxy-3-pyridinyl)acetamide
CID 75412382

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide?
The IUPAC name of N-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide (CID 67746702) is N-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide.
What is the SMILES notation for N-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide?
The canonical SMILES for N-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide is C=C(N)CCNc1ccc(OC)cc1CN(C(C)=O)c1cc(F)ccc1Oc1ccccc1.
What is the InChIKey of N-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide?
The InChIKey is CBTYXHXWIWAQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-18(28)13-14-29-24-11-10-23(32-3)15-20(24)17-30(19(2)31)25-16-21(27)9-12-26(25)33-22-7-5-4-6-8-22/h4-12,15-16,29H,1,13-14,17,28H2,2-3H3.
What are the key properties of N-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide?
N-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide has a molecular weight of 449.53 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-aminobut-3-enylamino)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide is sourced from PubChem (CID 67746702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).