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

C21H31IN4O3 — CID 111758459

IUPACtert-butyl N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCC(NC(=O)OC(C)(C)C)c1ccccc1.I
InChIInChI=1S/C21H30N4O3.HI/c1-5-22-19(23-14-17-12-9-13-27-17)24-15-18(16-10-7-6-8-11-16)25-20(26)28-21(2,3)4;/h6-13,18H,5,14-15H2,1-4H3,(H,25,26)(H2,22,23,24);1H
InChIKeyDGMXZSOYIWXFSV-UHFFFAOYSA-N
MW514.41 g/mol
LogP4.22
Rot. Bonds7

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

tert-butyl N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide (PubChem CID 111758459) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
PubChem CID111758459
Molecular FormulaC21H31IN4O3
Molecular Weight514.41 g/mol
Exact Mass514.14
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCC(NC(=O)OC(C)(C)C)c1ccccc1.I
InChIInChI=1S/C21H30N4O3.HI/c1-5-22-19(23-14-17-12-9-13-27-17)24-15-18(16-10-7-6-8-11-16)25-20(26)28-21(2,3)4;/h6-13,18H,5,14-15H2,1-4H3,(H,25,26)(H2,22,23,24);1H
InChIKeyDGMXZSOYIWXFSV-UHFFFAOYSA-N
XLogP4.22
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 54.22
H-Bond Donors ≤ 53
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'}

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Related Compounds

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tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide (CID 111758459) is tert-butyl N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide is CCN/C(=N\Cc1ccco1)NCC(NC(=O)OC(C)(C)C)c1ccccc1.I.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?
The InChIKey is DGMXZSOYIWXFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-5-22-19(23-14-17-12-9-13-27-17)24-15-18(16-10-7-6-8-11-16)25-20(26)28-21(2,3)4;/h6-13,18H,5,14-15H2,1-4H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide is sourced from PubChem (CID 111758459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).