tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

C17H37IN4O2 — CID 111204105

IUPACtert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(/NCCCNC(=O)OC(C)(C)C)NC(C)CCC(C)C.I
InChIInChI=1S/C17H36N4O2.HI/c1-13(2)9-10-14(3)21-15(18-7)19-11-8-12-20-16(22)23-17(4,5)6;/h13-14H,8-12H2,1-7H3,(H,20,22)(H2,18,19,21);1H
InChIKeyITRQMKLKFZRLAU-UHFFFAOYSA-N
MW456.41 g/mol
LogP3.51
Rot. Bonds8

About tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111204105) has the molecular formula C17H37IN4O2 and a molecular weight of 456.41 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111204105
Molecular FormulaC17H37IN4O2
Molecular Weight456.41 g/mol
Exact Mass456.20
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(/NCCCNC(=O)OC(C)(C)C)NC(C)CCC(C)C.I
InChIInChI=1S/C17H36N4O2.HI/c1-13(2)9-10-14(3)21-15(18-7)19-11-8-12-20-16(22)23-17(4,5)6;/h13-14H,8-12H2,1-7H3,(H,20,22)(H2,18,19,21);1H
InChIKeyITRQMKLKFZRLAU-UHFFFAOYSA-N
XLogP3.51
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 53.51
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

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tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate
CID 81344613
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate
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2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
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methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide
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tert-butyl N-(6-methylheptyl)carbamate
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1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
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tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
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tert-butyl N-[3-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
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tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
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tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111204105) is tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(/NCCCNC(=O)OC(C)(C)C)NC(C)CCC(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is ITRQMKLKFZRLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O2.HI/c1-13(2)9-10-14(3)21-15(18-7)19-11-8-12-20-16(22)23-17(4,5)6;/h13-14H,8-12H2,1-7H3,(H,20,22)(H2,18,19,21);1H.
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 456.41 g/mol, XLogP of 3.51, 8 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-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111204105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).