tert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide

C23H33IN4O3 — CID 111456538

IUPACtert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccc(N(C(=O)OC(C)(C)C)C2CC2)c(C)c1)NCc1ccco1.I
InChIInChI=1S/C23H32N4O3.HI/c1-16-13-17(14-25-21(24-5)26-15-19-7-6-12-29-19)8-11-20(16)27(18-9-10-18)22(28)30-23(2,3)4;/h6-8,11-13,18H,9-10,14-15H2,1-5H3,(H2,24,25,26);1H
InChIKeyZQGDOOPRRQTTSF-UHFFFAOYSA-N
MW540.45 g/mol
LogP4.98
Rot. Bonds6

About tert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide

tert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide (PubChem CID 111456538) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide
PubChem CID111456538
Molecular FormulaC23H33IN4O3
Molecular Weight540.45 g/mol
Exact Mass540.16
IUPAC Nametert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccc(N(C(=O)OC(C)(C)C)C2CC2)c(C)c1)NCc1ccco1.I
InChIInChI=1S/C23H32N4O3.HI/c1-16-13-17(14-25-21(24-5)26-15-19-7-6-12-29-19)8-11-20(16)27(18-9-10-18)22(28)30-23(2,3)4;/h6-8,11-13,18H,9-10,14-15H2,1-5H3,(H2,24,25,26);1H
InChIKeyZQGDOOPRRQTTSF-UHFFFAOYSA-N
XLogP4.98
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze tert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide with MolForge

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Related Compounds

tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide
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tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111465865
methyl 5-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 110934897
2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111130687
tert-butyl N-cyclopropyl-N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111875258
tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
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2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111201806
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 56801277
2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119114439
tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
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1-(furan-2-ylmethyl)-2-methyl-3-[3-(2-methylphenyl)cyclobutyl]guanidine;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide (CID 111456538) is tert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide is C/N=C(/NCc1ccc(N(C(=O)OC(C)(C)C)C2CC2)c(C)c1)NCc1ccco1.I.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide?
The InChIKey is ZQGDOOPRRQTTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-16-13-17(14-25-21(24-5)26-15-19-7-6-12-29-19)8-11-20(16)27(18-9-10-18)22(28)30-23(2,3)4;/h6-8,11-13,18H,9-10,14-15H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of tert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide?
tert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide is sourced from PubChem (CID 111456538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).