4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide

C20H25BrN4O — CID 111875741

IUPAC4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1ccc(Br)cc1
InChIInChI=1S/C20H25BrN4O/c1-4-22-20(24-14-16-7-11-18(21)12-8-16)23-13-15-5-9-17(10-6-15)19(26)25(2)3/h5-12H,4,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyMPGYJMMGIQZAIA-UHFFFAOYSA-N
MW417.35 g/mol
LogP3.41
Rot. Bonds6

About 4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide

4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111875741) has the molecular formula C20H25BrN4O and a molecular weight of 417.35 g/mol. Its IUPAC name is 4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111875741
Molecular FormulaC20H25BrN4O
Molecular Weight417.35 g/mol
Exact Mass416.12
IUPAC Name4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1ccc(Br)cc1
InChIInChI=1S/C20H25BrN4O/c1-4-22-20(24-14-16-7-11-18(21)12-8-16)23-13-15-5-9-17(10-6-15)19(26)25(2)3/h5-12H,4,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyMPGYJMMGIQZAIA-UHFFFAOYSA-N
XLogP3.41
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.41
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'}

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Related Compounds

4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[[[4-(ethoxymethyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875177
methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111875416
4-[[[ethylamino-[[4-(methylsulfamoyl)phenyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873698
4-[[[N-ethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873436
4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873769
4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873406
4-[[[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874507
2-[(4-bromophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 86777408
4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110938837
4-[[[ethylamino-[[2-(methoxymethyl)phenyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874508
4-[[[ethylamino-[[2-(methoxymethyl)phenyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874509

Frequently Asked Questions

What is the IUPAC name of 4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide (CID 111875741) is 4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1ccc(Br)cc1.
What is the InChIKey of 4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is MPGYJMMGIQZAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O/c1-4-22-20(24-14-16-7-11-18(21)12-8-16)23-13-15-5-9-17(10-6-15)19(26)25(2)3/h5-12H,4,13-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 417.35 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111875741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).