4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide

C27H25N3O2S — CID 22646356

IUPAC4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide
SMILESN/C(=N\c1ccc(CCCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)c1cccs1
InChIInChI=1S/C27H25N3O2S/c28-27(25-9-5-19-33-25)30-22-13-11-20(12-14-22)6-4-10-26(31)29-21-15-17-24(18-16-21)32-23-7-2-1-3-8-23/h1-3,5,7-9,11-19H,4,6,10H2,(H2,28,30)(H,29,31)
InChIKeyQNWNJSHYOXWUGV-UHFFFAOYSA-N
MW455.58 g/mol
LogP6.54
Rot. Bonds9

About 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide

4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide (PubChem CID 22646356) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide.

Molecular Properties

Compound Name4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide
PubChem CID22646356
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC Name4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide
SMILESN/C(=N\c1ccc(CCCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)c1cccs1
InChIInChI=1S/C27H25N3O2S/c28-27(25-9-5-19-33-25)30-22-13-11-20(12-14-22)6-4-10-26(31)29-21-15-17-24(18-16-21)32-23-7-2-1-3-8-23/h1-3,5,7-9,11-19H,4,6,10H2,(H2,28,30)(H,29,31)
InChIKeyQNWNJSHYOXWUGV-UHFFFAOYSA-N
XLogP6.54
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(2-anilinophenyl)butanamide
CID 15462191
N'-[4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenoxy]phenyl]thiophene-2-carboximidamide
CID 11200925
1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-phenylurea
CID 18976281
N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide
CID 22646381
3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea
CID 19353824
N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride
CID 22646421
N-[4-[[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethylamino]methyl]phenyl]acetamide
CID 18765781
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]benzamide
CID 19353828
4-[[amino(thiophen-2-yl)methylidene]amino]-N-phenylbenzamide
CID 19353808
1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea
CID 18765747
1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide
CID 18765775
N-[4-(2-methoxyphenoxy)phenyl]-4-thiophen-2-ylbutanamide
CID 27901791

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide?
The IUPAC name of 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide (CID 22646356) is 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide.
What is the SMILES notation for 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide?
The canonical SMILES for 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide is N/C(=N\c1ccc(CCCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)c1cccs1.
What is the InChIKey of 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide?
The InChIKey is QNWNJSHYOXWUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c28-27(25-9-5-19-33-25)30-22-13-11-20(12-14-22)6-4-10-26(31)29-21-15-17-24(18-16-21)32-23-7-2-1-3-8-23/h1-3,5,7-9,11-19H,4,6,10H2,(H2,28,30)(H,29,31).
What are the key properties of 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide?
4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide has a molecular weight of 455.58 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide is sourced from PubChem (CID 22646356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).