tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide

C20H35IN4O4 — CID 109462219

IUPACtert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCNC(=O)OC(C)(C)C)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C20H34N4O4.HI/c1-6-21-18(22-11-12-23-19(25)28-20(2,3)4)24-16-9-7-10-17(15-16)27-14-8-13-26-5;/h7,9-10,15H,6,8,11-14H2,1-5H3,(H,23,25)(H2,21,22,24);1H
InChIKeyGNLDKQMOZJFUAW-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.62
Rot. Bonds10

About tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide (PubChem CID 109462219) has the molecular formula C20H35IN4O4 and a molecular weight of 522.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide
PubChem CID109462219
Molecular FormulaC20H35IN4O4
Molecular Weight522.43 g/mol
Exact Mass522.17
IUPAC Nametert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCNC(=O)OC(C)(C)C)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C20H34N4O4.HI/c1-6-21-18(22-11-12-23-19(25)28-20(2,3)4)24-16-9-7-10-17(15-16)27-14-8-13-26-5;/h7,9-10,15H,6,8,11-14H2,1-5H3,(H,23,25)(H2,21,22,24);1H
InChIKeyGNLDKQMOZJFUAW-UHFFFAOYSA-N
XLogP3.62
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.62
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'}

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Related Compounds

tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate
CID 109462220
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460131
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109461091
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 109461092
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461318
2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461600
N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
CID 109461985
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109460219
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541
methyl N-[4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]phenyl]carbamate
CID 109460588
N-[3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109460119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide (CID 109462219) is tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CCNC(=O)OC(C)(C)C)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide?
The InChIKey is GNLDKQMOZJFUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4.HI/c1-6-21-18(22-11-12-23-19(25)28-20(2,3)4)24-16-9-7-10-17(15-16)27-14-8-13-26-5;/h7,9-10,15H,6,8,11-14H2,1-5H3,(H,23,25)(H2,21,22,24);1H.
What are the key properties of tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 109462219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).