3-[[N-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethoxy)anilino]methyl]-N-(2-phenylethyl)benzamide

C35H36FN3O4 — CID 10167142

IUPAC3-[[N-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethoxy)anilino]methyl]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1cccc(CN(C(=O)c2ccc(F)cc2)c2cccc(OCCN3CCOCC3)c2)c1
InChIInChI=1S/C35H36FN3O4/c36-31-14-12-29(13-15-31)35(41)39(32-10-5-11-33(25-32)43-23-20-38-18-21-42-22-19-38)26-28-8-4-9-30(24-28)34(40)37-17-16-27-6-2-1-3-7-27/h1-15,24-25H,16-23,26H2,(H,37,40)
InChIKeyHBESTSUHIKIWQJ-UHFFFAOYSA-N
MW581.69 g/mol
LogP5.36
Rot. Bonds12

About 3-[[N-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethoxy)anilino]methyl]-N-(2-phenylethyl)benzamide

3-[[N-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethoxy)anilino]methyl]-N-(2-phenylethyl)benzamide (PubChem CID 10167142) has the molecular formula C35H36FN3O4 and a molecular weight of 581.69 g/mol. Its IUPAC name is 3-[[N-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethoxy)anilino]methyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name3-[[N-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethoxy)anilino]methyl]-N-(2-phenylethyl)benzamide
PubChem CID10167142
Molecular FormulaC35H36FN3O4
Molecular Weight581.69 g/mol
Exact Mass581.27
IUPAC Name3-[[N-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethoxy)anilino]methyl]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1cccc(CN(C(=O)c2ccc(F)cc2)c2cccc(OCCN3CCOCC3)c2)c1
InChIInChI=1S/C35H36FN3O4/c36-31-14-12-29(13-15-31)35(41)39(32-10-5-11-33(25-32)43-23-20-38-18-21-42-22-19-38)26-28-8-4-9-30(24-28)34(40)37-17-16-27-6-2-1-3-7-27/h1-15,24-25H,16-23,26H2,(H,37,40)
InChIKeyHBESTSUHIKIWQJ-UHFFFAOYSA-N
XLogP5.36
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-Benzamido-4-Fluoranyl-Phenyl)amino]-~{n}-(2-Morpholin-4-Ylethyl)-11-Oxidanylidene-6~{h}-Benzo[c][1]benzoxepine-9-Carboxamide
CID 129900105
N-{2-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-ethyl}-4-fluoro-benzamide
CID 10430183
(3-Chloro-4-fluorophenyl)-[4-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 132247311
N-[3-[2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]ethoxy]phenyl]acetamide
CID 132247312
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-[3-(methylamino)phenoxy]ethylamino]methyl]piperidin-1-yl]methanone
CID 132256760
[3-(3-carbamoylphenyl)phenyl] N-[6-[3-[2-acetamidoethyl(methyl)amino]phenoxy]hexyl]carbamate
CID 145969866
N-{1-[(2,5-Diethoxy-phenylcarbamoyl)-methyl]-piperidin-4-yl}-3-fluoro-benzamide
CID 654082
N-(((1S,3R)-3-(N-benzylpivalamido)cyclohexyl)methyl)-4-fluoro-N-(3-(2-(pyrrolidin-1-yl)ethoxy)phenyl)benzamide
CID 9895192
2-Adamantan-1-yl-N-[3-(3-morpholin-4-yl-propoxy)-phenyl]-acetamide
CID 16041611
N-(3-methoxyphenyl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide;hydrochloride
CID 23112208
2-(4-fluorophenyl)-N-(3-(3-morpholinopropoxy)phenyl)acetamide
CID 25014611
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Frequently Asked Questions

What is the IUPAC name of 3-[[N-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethoxy)anilino]methyl]-N-(2-phenylethyl)benzamide?
The IUPAC name of 3-[[N-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethoxy)anilino]methyl]-N-(2-phenylethyl)benzamide (CID 10167142) is 3-[[N-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethoxy)anilino]methyl]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 3-[[N-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethoxy)anilino]methyl]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 3-[[N-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethoxy)anilino]methyl]-N-(2-phenylethyl)benzamide is O=C(NCCc1ccccc1)c1cccc(CN(C(=O)c2ccc(F)cc2)c2cccc(OCCN3CCOCC3)c2)c1.
What is the InChIKey of 3-[[N-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethoxy)anilino]methyl]-N-(2-phenylethyl)benzamide?
The InChIKey is HBESTSUHIKIWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN3O4/c36-31-14-12-29(13-15-31)35(41)39(32-10-5-11-33(25-32)43-23-20-38-18-21-42-22-19-38)26-28-8-4-9-30(24-28)34(40)37-17-16-27-6-2-1-3-7-27/h1-15,24-25H,16-23,26H2,(H,37,40).
What are the key properties of 3-[[N-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethoxy)anilino]methyl]-N-(2-phenylethyl)benzamide?
3-[[N-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethoxy)anilino]methyl]-N-(2-phenylethyl)benzamide has a molecular weight of 581.69 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethoxy)anilino]methyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 10167142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).