tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide

C21H35IN4O3 — CID 109384536

IUPACtert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
SMILESC/N=C(/NCC(NC(=O)OC(C)(C)C)c1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C21H34N4O3.HI/c1-21(2,3)28-20(26)24-18(17-9-7-6-8-10-17)13-23-19(22-4)25(5)14-16-11-12-27-15-16;/h6-10,16,18H,11-15H2,1-5H3,(H,22,23)(H,24,26);1H
InChIKeyXJTFENQHSMRNEE-UHFFFAOYSA-N
MW518.44 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide (PubChem CID 109384536) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
PubChem CID109384536
Molecular FormulaC21H35IN4O3
Molecular Weight518.44 g/mol
Exact Mass518.18
IUPAC Nametert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
SMILESC/N=C(/NCC(NC(=O)OC(C)(C)C)c1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C21H34N4O3.HI/c1-21(2,3)28-20(26)24-18(17-9-7-6-8-10-17)13-23-19(22-4)25(5)14-16-11-12-27-15-16;/h6-10,16,18H,11-15H2,1-5H3,(H,22,23)(H,24,26);1H
InChIKeyXJTFENQHSMRNEE-UHFFFAOYSA-N
XLogP3.41
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 53.41
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide (CID 109384536) is tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide is C/N=C(/NCC(NC(=O)OC(C)(C)C)c1ccccc1)N(C)CC1CCOC1.I.
What is the InChIKey of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?
The InChIKey is XJTFENQHSMRNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-21(2,3)28-20(26)24-18(17-9-7-6-8-10-17)13-23-19(22-4)25(5)14-16-11-12-27-15-16;/h6-10,16,18H,11-15H2,1-5H3,(H,22,23)(H,24,26);1H.
What are the key properties of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide is sourced from PubChem (CID 109384536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).