tert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C22H33IN4O3S — CID 110051281

IUPACtert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCC(C)(C)OC(=O)NC(CN/C(=N/Cc1cccs1)NCCc1ccco1)C1CC1.I
InChIInChI=1S/C22H32N4O3S.HI/c1-22(2,3)29-21(27)26-19(16-8-9-16)15-25-20(24-14-18-7-5-13-30-18)23-11-10-17-6-4-12-28-17;/h4-7,12-13,16,19H,8-11,14-15H2,1-3H3,(H,26,27)(H2,23,24,25);1H
InChIKeyAXRYNGNKIVWNBN-UHFFFAOYSA-N
MW560.50 g/mol
LogP4.54
Rot. Bonds9

About tert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 110051281) has the molecular formula C22H33IN4O3S and a molecular weight of 560.50 g/mol. Its IUPAC name is tert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID110051281
Molecular FormulaC22H33IN4O3S
Molecular Weight560.50 g/mol
Exact Mass560.13
IUPAC Nametert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCC(C)(C)OC(=O)NC(CN/C(=N/Cc1cccs1)NCCc1ccco1)C1CC1.I
InChIInChI=1S/C22H32N4O3S.HI/c1-22(2,3)29-21(27)26-19(16-8-9-16)15-25-20(24-14-18-7-5-13-30-18)23-11-10-17-6-4-12-28-17;/h4-7,12-13,16,19H,8-11,14-15H2,1-3H3,(H,26,27)(H2,23,24,25);1H
InChIKeyAXRYNGNKIVWNBN-UHFFFAOYSA-N
XLogP4.54
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.50
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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tert-butyl N-[1-cyclopropyl-2-(furan-2-ylmethylamino)ethyl]carbamate
CID 103872258
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1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
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tert-butyl N-[(2R)-2-cyclopropyl-2-(furan-2-carbonylamino)ethyl]carbamate
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1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 110051281) is tert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CC(C)(C)OC(=O)NC(CN/C(=N/Cc1cccs1)NCCc1ccco1)C1CC1.I.
What is the InChIKey of tert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is AXRYNGNKIVWNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S.HI/c1-22(2,3)29-21(27)26-19(16-8-9-16)15-25-20(24-14-18-7-5-13-30-18)23-11-10-17-6-4-12-28-17;/h4-7,12-13,16,19H,8-11,14-15H2,1-3H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of tert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 560.50 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 110051281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).