2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide

C21H25BrN4O2 — CID 111983283

IUPAC2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C21H25BrN4O2/c1-2-23-20(24-13-19(28)26-17-6-8-18(27)9-7-17)25-14-21(10-11-21)15-4-3-5-16(22)12-15/h3-9,12,27H,2,10-11,13-14H2,1H3,(H,26,28)(H2,23,24,25)
InChIKeyBFPUKRSZKQYUFC-UHFFFAOYSA-N
MW445.36 g/mol
LogP3.38
Rot. Bonds7

About 2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide

2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide (PubChem CID 111983283) has the molecular formula C21H25BrN4O2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
PubChem CID111983283
Molecular FormulaC21H25BrN4O2
Molecular Weight445.36 g/mol
Exact Mass444.12
IUPAC Name2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C21H25BrN4O2/c1-2-23-20(24-13-19(28)26-17-6-8-18(27)9-7-17)25-14-21(10-11-21)15-4-3-5-16(22)12-15/h3-9,12,27H,2,10-11,13-14H2,1H3,(H,26,28)(H2,23,24,25)
InChIKeyBFPUKRSZKQYUFC-UHFFFAOYSA-N
XLogP3.38
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111986305
2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111572757
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638688
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111638687
N-ethyl-2-[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]acetamide
CID 111855792
2-[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111640297
4-[[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111572772
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 110965522
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111572621
2-[[ethylamino-(2-phenylmethoxyethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111989258
N-cyclohexyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638506
methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111572684

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide (CID 111983283) is 2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide is CCN/C(=N\CC(=O)Nc1ccc(O)cc1)NCC1(c2cccc(Br)c2)CC1.
What is the InChIKey of 2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide?
The InChIKey is BFPUKRSZKQYUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O2/c1-2-23-20(24-13-19(28)26-17-6-8-18(27)9-7-17)25-14-21(10-11-21)15-4-3-5-16(22)12-15/h3-9,12,27H,2,10-11,13-14H2,1H3,(H,26,28)(H2,23,24,25).
What are the key properties of 2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide?
2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 445.36 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 111983283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).