2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide

C21H25ClN4O3 — CID 111075287

IUPAC2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
SMILESCOc1ccc(N/C(N)=N/CCc2ccc(OCC(=O)NC3CC3)cc2)cc1Cl
InChIInChI=1S/C21H25ClN4O3/c1-28-19-9-6-16(12-18(19)22)26-21(23)24-11-10-14-2-7-17(8-3-14)29-13-20(27)25-15-4-5-15/h2-3,6-9,12,15H,4-5,10-11,13H2,1H3,(H,25,27)(H3,23,24,26)
InChIKeyJMLWVBFMGGWBDT-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.98
Rot. Bonds9

About 2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide

2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide (PubChem CID 111075287) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
PubChem CID111075287
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
SMILESCOc1ccc(N/C(N)=N/CCc2ccc(OCC(=O)NC3CC3)cc2)cc1Cl
InChIInChI=1S/C21H25ClN4O3/c1-28-19-9-6-16(12-18(19)22)26-21(23)24-11-10-14-2-7-17(8-3-14)29-13-20(27)25-15-4-5-15/h2-3,6-9,12,15H,4-5,10-11,13H2,1H3,(H,25,27)(H3,23,24,26)
InChIKeyJMLWVBFMGGWBDT-UHFFFAOYSA-N
XLogP2.98
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.98
H-Bond Donors ≤ 53
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

2-[4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111075261
2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111075259
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111075928
2-[4-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111075242
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-N-cyclohexylpropanamide
CID 111075467
2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111075226
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
2-(4-aminophenyl)-N-[3-[2-(cyclopropylamino)-2-oxoethoxy]-4-methoxyphenyl]acetamide;hydrochloride
CID 119717548

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
The IUPAC name of 2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide (CID 111075287) is 2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide is COc1ccc(N/C(N)=N/CCc2ccc(OCC(=O)NC3CC3)cc2)cc1Cl.
What is the InChIKey of 2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
The InChIKey is JMLWVBFMGGWBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-28-19-9-6-16(12-18(19)22)26-21(23)24-11-10-14-2-7-17(8-3-14)29-13-20(27)25-15-4-5-15/h2-3,6-9,12,15H,4-5,10-11,13H2,1H3,(H,25,27)(H3,23,24,26).
What are the key properties of 2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide has a molecular weight of 416.91 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide is sourced from PubChem (CID 111075287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).