tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C19H33IN4O2 — CID 111884632

IUPACtert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H32N4O2.HI/c1-7-20-17(21-10-11-22-18(24)25-19(4,5)6)23-13-16-9-8-14(2)12-15(16)3;/h8-9,12H,7,10-11,13H2,1-6H3,(H,22,24)(H2,20,21,23);1H
InChIKeyGCSNGIGPAYNYCF-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.50
Rot. Bonds6

About tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111884632) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111884632
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC Nametert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H32N4O2.HI/c1-7-20-17(21-10-11-22-18(24)25-19(4,5)6)23-13-16-9-8-14(2)12-15(16)3;/h8-9,12H,7,10-11,13H2,1-6H3,(H,22,24)(H2,20,21,23);1H
InChIKeyGCSNGIGPAYNYCF-UHFFFAOYSA-N
XLogP3.50
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111937778
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111937906
N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111938504
methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111937582
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607882
methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate
CID 111938027
tert-butyl N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111175191
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883755
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111607883
N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111938261
tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886390

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111884632) is tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1C)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is GCSNGIGPAYNYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-7-20-17(21-10-11-22-18(24)25-19(4,5)6)23-13-16-9-8-14(2)12-15(16)3;/h8-9,12H,7,10-11,13H2,1-6H3,(H,22,24)(H2,20,21,23);1H.
What are the key properties of tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111884632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).