tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C21H34ClIN4O3 — CID 111884190

IUPACtert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC1(c2cccc(Cl)c2)CCOCC1.I
InChIInChI=1S/C21H33ClN4O3.HI/c1-20(2,3)29-19(27)25-11-10-24-18(23-4)26-15-21(8-12-28-13-9-21)16-6-5-7-17(22)14-16;/h5-7,14H,8-13,15H2,1-4H3,(H,25,27)(H2,23,24,26);1H
InChIKeyZPTUESPJLLPKPM-UHFFFAOYSA-N
MW552.89 g/mol
LogP3.70
Rot. Bonds6

About tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111884190) has the molecular formula C21H34ClIN4O3 and a molecular weight of 552.89 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111884190
Molecular FormulaC21H34ClIN4O3
Molecular Weight552.89 g/mol
Exact Mass552.14
IUPAC Nametert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC1(c2cccc(Cl)c2)CCOCC1.I
InChIInChI=1S/C21H33ClN4O3.HI/c1-20(2,3)29-19(27)25-11-10-24-18(23-4)26-15-21(8-12-28-13-9-21)16-6-5-7-17(22)14-16;/h5-7,14H,8-13,15H2,1-4H3,(H,25,27)(H2,23,24,26);1H
InChIKeyZPTUESPJLLPKPM-UHFFFAOYSA-N
XLogP3.70
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.89
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide with MolForge

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Related Compounds

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004794
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081178
1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111693144
tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 70298157
tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111358247
3-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633503
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111358138
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111640486
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407444
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194364
methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111640483
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111884190) is tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCC1(c2cccc(Cl)c2)CCOCC1.I.
What is the InChIKey of tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is ZPTUESPJLLPKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O3.HI/c1-20(2,3)29-19(27)25-11-10-24-18(23-4)26-15-21(8-12-28-13-9-21)16-6-5-7-17(22)14-16;/h5-7,14H,8-13,15H2,1-4H3,(H,25,27)(H2,23,24,26);1H.
What are the key properties of tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 552.89 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111884190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).