methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide

C22H30IN5O3 — CID 111875416

IUPACmethyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C22H29N5O3.HI/c1-5-23-21(24-14-16-6-10-18(11-7-16)20(28)27(2)3)25-15-17-8-12-19(13-9-17)26-22(29)30-4;/h6-13H,5,14-15H2,1-4H3,(H,26,29)(H2,23,24,25);1H
InChIKeyKCGIOBYICCEUCZ-UHFFFAOYSA-N
MW539.42 g/mol
LogP3.44
Rot. Bonds7

About methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 111875416) has the molecular formula C22H30IN5O3 and a molecular weight of 539.42 g/mol. Its IUPAC name is methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

Compound Namemethyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
PubChem CID111875416
Molecular FormulaC22H30IN5O3
Molecular Weight539.42 g/mol
Exact Mass539.14
IUPAC Namemethyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C22H29N5O3.HI/c1-5-23-21(24-14-16-6-10-18(11-7-16)20(28)27(2)3)25-15-17-8-12-19(13-9-17)26-22(29)30-4;/h6-13H,5,14-15H2,1-4H3,(H,26,29)(H2,23,24,25);1H
InChIKeyKCGIOBYICCEUCZ-UHFFFAOYSA-N
XLogP3.44
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.42
LogP ≤ 53.44
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide with MolForge

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Related Compounds

4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873769
4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875741
methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111420023
4-[[[[[4-(ethoxymethyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875177
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
4-[[[ethylamino-[[4-(methylsulfamoyl)phenyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873698
4-[[[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874507
methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111847121
methyl N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110966331
4-[[[N-ethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873436

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The IUPAC name of methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide (CID 111875416) is methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide.
What is the SMILES notation for methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The canonical SMILES for methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The InChIKey is KCGIOBYICCEUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3.HI/c1-5-23-21(24-14-16-6-10-18(11-7-16)20(28)27(2)3)25-15-17-8-12-19(13-9-17)26-22(29)30-4;/h6-13H,5,14-15H2,1-4H3,(H,26,29)(H2,23,24,25);1H.
What are the key properties of methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 539.42 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 111875416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).