2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H28BrIN4O — CID 111364298

IUPAC2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCC1(c2ccc(Br)cc2)CCC1.I
InChIInChI=1S/C18H27BrN4O.HI/c1-4-20-17(21-12-16(24)23(2)3)22-13-18(10-5-11-18)14-6-8-15(19)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyAACIBDWCVOPOFT-UHFFFAOYSA-N
MW523.26 g/mol
LogP3.13
Rot. Bonds6

About 2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111364298) has the molecular formula C18H28BrIN4O and a molecular weight of 523.26 g/mol. Its IUPAC name is 2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111364298
Molecular FormulaC18H28BrIN4O
Molecular Weight523.26 g/mol
Exact Mass522.05
IUPAC Name2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCC1(c2ccc(Br)cc2)CCC1.I
InChIInChI=1S/C18H27BrN4O.HI/c1-4-20-17(21-12-16(24)23(2)3)22-13-18(10-5-11-18)14-6-8-15(19)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyAACIBDWCVOPOFT-UHFFFAOYSA-N
XLogP3.13
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.26
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide with MolForge

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Related Compounds

2-[[ethylamino-[(1-phenylcyclobutyl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111364849
2-[[ethylamino-[[1-(4-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111366128
2-[[ethylamino-[[1-(3-fluorophenyl)cyclohexyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111364683
N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111363744
N-ethyl-2-[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]acetamide
CID 111855792
2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365303
1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016653
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-phenylcyclopentyl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 110034356
2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189743
N-cyclopropyl-2-[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]acetamide
CID 111852544
1-[[[ethylamino-[[1-(4-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570935
2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111572757

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111364298) is 2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)C)NCC1(c2ccc(Br)cc2)CCC1.I.
What is the InChIKey of 2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is AACIBDWCVOPOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O.HI/c1-4-20-17(21-12-16(24)23(2)3)22-13-18(10-5-11-18)14-6-8-15(19)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 523.26 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111364298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).