tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C19H33IN4O4 — CID 111999156

IUPACtert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H32N4O4.HI/c1-6-20-17(21-11-12-22-18(25)27-19(2,3)4)23-13-16(24)14-7-9-15(26-5)10-8-14;/h7-10,16,24H,6,11-13H2,1-5H3,(H,22,25)(H2,20,21,23);1H
InChIKeyPTZGWCOXRKRBFO-UHFFFAOYSA-N
MW508.40 g/mol
LogP2.43
Rot. Bonds8

About tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111999156) has the molecular formula C19H33IN4O4 and a molecular weight of 508.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111999156
Molecular FormulaC19H33IN4O4
Molecular Weight508.40 g/mol
Exact Mass508.15
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H32N4O4.HI/c1-6-20-17(21-11-12-22-18(25)27-19(2,3)4)23-13-16(24)14-7-9-15(26-5)10-8-14;/h7-10,16,24H,6,11-13H2,1-5H3,(H,22,25)(H2,20,21,23);1H
InChIKeyPTZGWCOXRKRBFO-UHFFFAOYSA-N
XLogP2.43
TPSA104.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 52.43
H-Bond Donors ≤ 54
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'}

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Related Compounds

tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111999088
tert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111999144
tert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111999152
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410384
tert-butyl N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111999099
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295990
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295991
tert-butyl N-[3-[[ethylamino-[3-(4-methoxyphenyl)propylamino]methylidene]amino]propyl]carbamate
CID 111886423
3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111986820
tert-butyl N-[2-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111891859
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494318

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111999156) is tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC)cc1)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is PTZGWCOXRKRBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4.HI/c1-6-20-17(21-11-12-22-18(25)27-19(2,3)4)23-13-16(24)14-7-9-15(26-5)10-8-14;/h7-10,16,24H,6,11-13H2,1-5H3,(H,22,25)(H2,20,21,23);1H.
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 2.43, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111999156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).