tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

C19H33IN4O2 — CID 111886390

IUPACtert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccc(C)cc1C.I
InChIInChI=1S/C19H32N4O2.HI/c1-14-8-9-16(15(2)12-14)13-23-17(20-6)21-10-7-11-22-18(24)25-19(3,4)5;/h8-9,12H,7,10-11,13H2,1-6H3,(H,22,24)(H2,20,21,23);1H
InChIKeyNYPUNOLNTIEPTK-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.50
Rot. Bonds6

About tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111886390) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111886390
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC Nametert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccc(C)cc1C.I
InChIInChI=1S/C19H32N4O2.HI/c1-14-8-9-16(15(2)12-14)13-23-17(20-6)21-10-7-11-22-18(24)25-19(3,4)5;/h8-9,12H,7,10-11,13H2,1-6H3,(H,22,24)(H2,20,21,23);1H
InChIKeyNYPUNOLNTIEPTK-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

tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111358881
methyl 2-methyl-5-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111886804
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246642
tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111881012
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
N-tert-butyl-2-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383607
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246643
tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884632
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530980
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111937740
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344412
tert-butyl N-[3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887316

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111886390) is tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccc(C)cc1C.I.
What is the InChIKey of tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is NYPUNOLNTIEPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-14-8-9-16(15(2)12-14)13-23-17(20-6)21-10-7-11-22-18(24)25-19(3,4)5;/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-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]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-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).