2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide

C22H30N4O2 — CID 111074581

IUPAC2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cccc(C/N=C(\N)Nc2ccc(C(C)CC)cc2)c1
InChIInChI=1S/C22H30N4O2/c1-4-16(3)18-9-11-19(12-10-18)26-22(23)25-14-17-7-6-8-20(13-17)28-15-21(27)24-5-2/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27)(H3,23,25,26)
InChIKeyUSBZCSKRKLVNPL-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.64
Rot. Bonds9

About 2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide

2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide (PubChem CID 111074581) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide
PubChem CID111074581
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cccc(C/N=C(\N)Nc2ccc(C(C)CC)cc2)c1
InChIInChI=1S/C22H30N4O2/c1-4-16(3)18-9-11-19(12-10-18)26-22(23)25-14-17-7-6-8-20(13-17)28-15-21(27)24-5-2/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27)(H3,23,25,26)
InChIKeyUSBZCSKRKLVNPL-UHFFFAOYSA-N
XLogP3.64
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide
CID 111074576
2-[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801806
2-[3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801752
N-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 110950147
2-[(3-ethoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111049475
2-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801800
2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111801747
1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814478
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111097979
N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111234768
N-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111094511
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111097978

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide?
The IUPAC name of 2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide (CID 111074581) is 2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide is CCNC(=O)COc1cccc(C/N=C(\N)Nc2ccc(C(C)CC)cc2)c1.
What is the InChIKey of 2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide?
The InChIKey is USBZCSKRKLVNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-4-16(3)18-9-11-19(12-10-18)26-22(23)25-14-17-7-6-8-20(13-17)28-15-21(27)24-5-2/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27)(H3,23,25,26).
What are the key properties of 2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide?
2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide has a molecular weight of 382.51 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide is sourced from PubChem (CID 111074581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).