tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide

C24H41IN4O3 — CID 109382367

IUPACtert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
SMILESC/N=C(/NCC(NC(=O)OC(C)(C)C)c1ccc(C(C)C)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C24H40N4O3.HI/c1-17(2)19-8-10-20(11-9-19)21(27-23(29)31-24(3,4)5)14-26-22(25-6)28(7)15-18-12-13-30-16-18;/h8-11,17-18,21H,12-16H2,1-7H3,(H,25,26)(H,27,29);1H
InChIKeyKDQAHKMRHNXPIL-UHFFFAOYSA-N
MW560.52 g/mol
LogP4.54
Rot. Bonds7

About tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide (PubChem CID 109382367) has the molecular formula C24H41IN4O3 and a molecular weight of 560.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
PubChem CID109382367
Molecular FormulaC24H41IN4O3
Molecular Weight560.52 g/mol
Exact Mass560.22
IUPAC Nametert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
SMILESC/N=C(/NCC(NC(=O)OC(C)(C)C)c1ccc(C(C)C)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C24H40N4O3.HI/c1-17(2)19-8-10-20(11-9-19)21(27-23(29)31-24(3,4)5)14-26-22(25-6)28(7)15-18-12-13-30-16-18;/h8-11,17-18,21H,12-16H2,1-7H3,(H,25,26)(H,27,29);1H
InChIKeyKDQAHKMRHNXPIL-UHFFFAOYSA-N
XLogP4.54
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.52
LogP ≤ 54.54
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-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide (CID 109382367) is tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide is C/N=C(/NCC(NC(=O)OC(C)(C)C)c1ccc(C(C)C)cc1)N(C)CC1CCOC1.I.
What is the InChIKey of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide?
The InChIKey is KDQAHKMRHNXPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O3.HI/c1-17(2)19-8-10-20(11-9-19)21(27-23(29)31-24(3,4)5)14-26-22(25-6)28(7)15-18-12-13-30-16-18;/h8-11,17-18,21H,12-16H2,1-7H3,(H,25,26)(H,27,29);1H.
What are the key properties of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide has a molecular weight of 560.52 g/mol, XLogP of 4.54, 7 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-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide is sourced from PubChem (CID 109382367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).