2-[3-[(3-cyanophenyl)methoxy]anilino]-N-(thiophen-2-ylmethyl)propanamide

C22H21N3O2S — CID 60542520

IUPAC2-[3-[(3-cyanophenyl)methoxy]anilino]-N-(thiophen-2-ylmethyl)propanamide
SMILESCC(Nc1cccc(OCc2cccc(C#N)c2)c1)C(=O)NCc1cccs1
InChIInChI=1S/C22H21N3O2S/c1-16(22(26)24-14-21-9-4-10-28-21)25-19-7-3-8-20(12-19)27-15-18-6-2-5-17(11-18)13-23/h2-12,16,25H,14-15H2,1H3,(H,24,26)
InChIKeyYWAUCQZHUMXPHG-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.32
Rot. Bonds8

About 2-[3-[(3-cyanophenyl)methoxy]anilino]-N-(thiophen-2-ylmethyl)propanamide

2-[3-[(3-cyanophenyl)methoxy]anilino]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 60542520) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[3-[(3-cyanophenyl)methoxy]anilino]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[3-[(3-cyanophenyl)methoxy]anilino]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID60542520
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name2-[3-[(3-cyanophenyl)methoxy]anilino]-N-(thiophen-2-ylmethyl)propanamide
SMILESCC(Nc1cccc(OCc2cccc(C#N)c2)c1)C(=O)NCc1cccs1
InChIInChI=1S/C22H21N3O2S/c1-16(22(26)24-14-21-9-4-10-28-21)25-19-7-3-8-20(12-19)27-15-18-6-2-5-17(11-18)13-23/h2-12,16,25H,14-15H2,1H3,(H,24,26)
InChIKeyYWAUCQZHUMXPHG-UHFFFAOYSA-N
XLogP4.32
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3-methylanilino)-N-(thiophen-2-ylmethyl)propanamide
CID 94821156
2-(3-cyanoanilino)-N-propylpropanamide
CID 43087365
4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide
CID 55689113
N-[(3-cyanophenyl)methyl]-2-thiophen-2-ylacetamide
CID 47162733
2-[3-(hydroxymethyl)phenoxy]-N-(thiophen-2-ylmethyl)propanamide
CID 109388777
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate
CID 8734898
(2S)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethoxy)anilino]propanamide
CID 25411323
N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,4-dimethylbenzamide
CID 39501116
N-[3-[(3-cyanophenyl)methoxy]phenyl]morpholine-4-carboxamide
CID 47042118
5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide
CID 55837910
2-(4-bromophenoxy)-N-[3-[(3-cyanophenyl)methoxy]phenyl]acetamide
CID 39501061
N-[3-[(3-cyanophenyl)methoxy]phenyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907346

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-cyanophenyl)methoxy]anilino]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 2-[3-[(3-cyanophenyl)methoxy]anilino]-N-(thiophen-2-ylmethyl)propanamide (CID 60542520) is 2-[3-[(3-cyanophenyl)methoxy]anilino]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[3-[(3-cyanophenyl)methoxy]anilino]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 2-[3-[(3-cyanophenyl)methoxy]anilino]-N-(thiophen-2-ylmethyl)propanamide is CC(Nc1cccc(OCc2cccc(C#N)c2)c1)C(=O)NCc1cccs1.
What is the InChIKey of 2-[3-[(3-cyanophenyl)methoxy]anilino]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is YWAUCQZHUMXPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-16(22(26)24-14-21-9-4-10-28-21)25-19-7-3-8-20(12-19)27-15-18-6-2-5-17(11-18)13-23/h2-12,16,25H,14-15H2,1H3,(H,24,26).
What are the key properties of 2-[3-[(3-cyanophenyl)methoxy]anilino]-N-(thiophen-2-ylmethyl)propanamide?
2-[3-[(3-cyanophenyl)methoxy]anilino]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 391.50 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-cyanophenyl)methoxy]anilino]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 60542520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).