N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide

C22H23N3O3S — CID 18765735

IUPACN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide
SMILESCOc1cc(C)c(O)c(C(=O)NCCc2ccc(/N=C(\N)c3cccs3)cc2)c1
InChIInChI=1S/C22H23N3O3S/c1-14-12-17(28-2)13-18(20(14)26)22(27)24-10-9-15-5-7-16(8-6-15)25-21(23)19-4-3-11-29-19/h3-8,11-13,26H,9-10H2,1-2H3,(H2,23,25)(H,24,27)
InChIKeyLJRWIHIMGSDXHU-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.78
Rot. Bonds7

About N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide

N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide (PubChem CID 18765735) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide
PubChem CID18765735
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide
SMILESCOc1cc(C)c(O)c(C(=O)NCCc2ccc(/N=C(\N)c3cccs3)cc2)c1
InChIInChI=1S/C22H23N3O3S/c1-14-12-17(28-2)13-18(20(14)26)22(27)24-10-9-15-5-7-16(8-6-15)25-21(23)19-4-3-11-29-19/h3-8,11-13,26H,9-10H2,1-2H3,(H2,23,25)(H,24,27)
InChIKeyLJRWIHIMGSDXHU-UHFFFAOYSA-N
XLogP3.78
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride
CID 18765715
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]benzamide
CID 19353828
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide
CID 18765732
1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-phenylurea
CID 18976281
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-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethylamino]methyl]phenyl]acetamide
CID 18765781
N'-[4-[2-[2-(3-chlorophenyl)ethylamino]ethyl]phenyl]thiophene-2-carboximidamide
CID 71718237
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(thiophene-2-carbonyl)benzamide
CID 9404427
N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 27548616
N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide
CID 18976244
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2,7-dihydroxy-1H-naphthalene-2-carboxamide;hydrochloride
CID 18765827

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide?
The IUPAC name of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide (CID 18765735) is N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide?
The canonical SMILES for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide is COc1cc(C)c(O)c(C(=O)NCCc2ccc(/N=C(\N)c3cccs3)cc2)c1.
What is the InChIKey of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide?
The InChIKey is LJRWIHIMGSDXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-12-17(28-2)13-18(20(14)26)22(27)24-10-9-15-5-7-16(8-6-15)25-21(23)19-4-3-11-29-19/h3-8,11-13,26H,9-10H2,1-2H3,(H2,23,25)(H,24,27).
What are the key properties of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide?
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide has a molecular weight of 409.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide is sourced from PubChem (CID 18765735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).