tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C24H41IN4O4 — CID 111885674

IUPACtert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(OCC)cc2)CCOCC1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C24H40N4O4.HI/c1-6-25-21(26-14-15-27-22(29)32-23(3,4)5)28-18-24(12-16-30-17-13-24)19-8-10-20(11-9-19)31-7-2;/h8-11H,6-7,12-18H2,1-5H3,(H,27,29)(H2,25,26,28);1H
InChIKeyYVVVKKLWNYOZNA-UHFFFAOYSA-N
MW576.52 g/mol
LogP3.83
Rot. Bonds9

About tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111885674) has the molecular formula C24H41IN4O4 and a molecular weight of 576.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111885674
Molecular FormulaC24H41IN4O4
Molecular Weight576.52 g/mol
Exact Mass576.22
IUPAC Nametert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(OCC)cc2)CCOCC1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C24H40N4O4.HI/c1-6-25-21(26-14-15-27-22(29)32-23(3,4)5)28-18-24(12-16-30-17-13-24)19-8-10-20(11-9-19)31-7-2;/h8-11H,6-7,12-18H2,1-5H3,(H,27,29)(H2,25,26,28);1H
InChIKeyYVVVKKLWNYOZNA-UHFFFAOYSA-N
XLogP3.83
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.52
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 110964384
tert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886750
tert-butyl N-[2-[[N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885183
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111124128
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111124129
tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886507
tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111690097
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645524
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408913
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111399655
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111867643
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111410899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111885674) is tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CC1(c2ccc(OCC)cc2)CCOCC1)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is YVVVKKLWNYOZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O4.HI/c1-6-25-21(26-14-15-27-22(29)32-23(3,4)5)28-18-24(12-16-30-17-13-24)19-8-10-20(11-9-19)31-7-2;/h8-11H,6-7,12-18H2,1-5H3,(H,27,29)(H2,25,26,28);1H.
What are the key properties of tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 576.52 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111885674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).