tert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

C21H37IN4O3 — CID 111886602

IUPACtert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)(C)c1ccc(OC)cc1.I
InChIInChI=1S/C21H36N4O3.HI/c1-20(2,3)28-19(26)24-14-8-13-23-18(22-6)25-15-21(4,5)16-9-11-17(27-7)12-10-16;/h9-12H,8,13-15H2,1-7H3,(H,24,26)(H2,22,23,25);1H
InChIKeyKDBBZCTWKZTIQM-UHFFFAOYSA-N
MW520.46 g/mol
LogP3.67
Rot. Bonds8

About tert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111886602) has the molecular formula C21H37IN4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111886602
Molecular FormulaC21H37IN4O3
Molecular Weight520.46 g/mol
Exact Mass520.19
IUPAC Nametert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)(C)c1ccc(OC)cc1.I
InChIInChI=1S/C21H36N4O3.HI/c1-20(2,3)28-19(26)24-14-8-13-23-18(22-6)25-15-21(4,5)16-9-11-17(27-7)12-10-16;/h9-12H,8,13-15H2,1-7H3,(H,24,26)(H2,22,23,25);1H
InChIKeyKDBBZCTWKZTIQM-UHFFFAOYSA-N
XLogP3.67
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 53.67
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'}

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Related Compounds

tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884456
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886094
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180040
N-tert-butyl-2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384357
tert-butyl N-[3-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885774
tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886780
1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111868638
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905049
tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887325
tert-butyl N-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111134350
tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886993
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111641998

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111886602) is tert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)(C)c1ccc(OC)cc1.I.
What is the InChIKey of tert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is KDBBZCTWKZTIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-20(2,3)28-19(26)24-14-8-13-23-18(22-6)25-15-21(4,5)16-9-11-17(27-7)12-10-16;/h9-12H,8,13-15H2,1-7H3,(H,24,26)(H2,22,23,25);1H.
What are the key properties of tert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).