tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

C18H31IN4O2 — CID 111358881

IUPACtert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccccc1C.I
InChIInChI=1S/C18H30N4O2.HI/c1-14-9-6-7-10-15(14)13-22-16(19-5)20-11-8-12-21-17(23)24-18(2,3)4;/h6-7,9-10H,8,11-13H2,1-5H3,(H,21,23)(H2,19,20,22);1H
InChIKeyMBDPGYSPGGCAOK-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.19
Rot. Bonds6

About tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111358881) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111358881
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccccc1C.I
InChIInChI=1S/C18H30N4O2.HI/c1-14-9-6-7-10-15(14)13-22-16(19-5)20-11-8-12-21-17(23)24-18(2,3)4;/h6-7,9-10H,8,11-13H2,1-5H3,(H,21,23)(H2,19,20,22);1H
InChIKeyMBDPGYSPGGCAOK-UHFFFAOYSA-N
XLogP3.19
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.19
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-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886390
tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111881012
tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
CID 111775671
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
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tert-butyl N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111361096
tert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111625988
tert-butyl N-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
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1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360894
tert-butyl N-[3-[[N-[(2-butoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886374
tert-butyl N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 110971231
tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111338669
tert-butyl N-[2-[[N'-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111358881) is tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccccc1C.I.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is MBDPGYSPGGCAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-14-9-6-7-10-15(14)13-22-16(19-5)20-11-8-12-21-17(23)24-18(2,3)4;/h6-7,9-10H,8,11-13H2,1-5H3,(H,21,23)(H2,19,20,22);1H.
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 3.19, 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'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111358881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).