tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide

C19H33IN4O2 — CID 111775671

IUPACtert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccccc1C)NCC(C)(C)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H32N4O2.HI/c1-14-10-8-9-11-15(14)12-21-16(20-7)22-13-19(5,6)23-17(24)25-18(2,3)4;/h8-11H,12-13H2,1-7H3,(H,23,24)(H2,20,21,22);1H
InChIKeyBQAYFAGTWDBAJE-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.58
Rot. Bonds5

About tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide

tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide (PubChem CID 111775671) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
PubChem CID111775671
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC Nametert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccccc1C)NCC(C)(C)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H32N4O2.HI/c1-14-10-8-9-11-15(14)12-21-16(20-7)22-13-19(5,6)23-17(24)25-18(2,3)4;/h8-11H,12-13H2,1-7H3,(H,23,24)(H2,20,21,22);1H
InChIKeyBQAYFAGTWDBAJE-UHFFFAOYSA-N
XLogP3.58
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111358881
tert-butyl N-[2-methyl-1-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propan-2-yl]carbamate
CID 111775952
tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
CID 111774027
tert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773765
tert-butyl N-[1-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773271
tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111881012
tert-butyl 4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111360873
tert-butyl N-[1-[(N,N'-dimethylcarbamimidoyl)amino]-2-methylpropan-2-yl]carbamate
CID 111498039
tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886390
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111634726
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide (CID 111775671) is tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide is C/N=C(/NCc1ccccc1C)NCC(C)(C)NC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide?
The InChIKey is BQAYFAGTWDBAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-14-10-8-9-11-15(14)12-21-16(20-7)22-13-19(5,6)23-17(24)25-18(2,3)4;/h8-11H,12-13H2,1-7H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide?
tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111775671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).