N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide

C20H35IN4O3 — CID 109461985

IUPACN,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C20H34N4O3.HI/c1-5-21-20(22-13-12-19(25)24(6-2)7-3)23-17-10-8-11-18(16-17)27-15-9-14-26-4;/h8,10-11,16H,5-7,9,12-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyOFSAQODHOFVOJF-UHFFFAOYSA-N
MW506.43 g/mol
LogP3.36
Rot. Bonds12

About N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide

N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide (PubChem CID 109461985) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
PubChem CID109461985
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC NameN,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C20H34N4O3.HI/c1-5-21-20(22-13-12-19(25)24(6-2)7-3)23-17-10-8-11-18(16-17)27-15-9-14-26-4;/h8,10-11,16H,5-7,9,12-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyOFSAQODHOFVOJF-UHFFFAOYSA-N
XLogP3.36
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460189
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109462219
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461318
N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide
CID 109462226
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541
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
3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 109460515
N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
CID 109461639
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109461673

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide (CID 109461985) is N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)N(CC)CC)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide?
The InChIKey is OFSAQODHOFVOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-5-21-20(22-13-12-19(25)24(6-2)7-3)23-17-10-8-11-18(16-17)27-15-9-14-26-4;/h8,10-11,16H,5-7,9,12-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide?
N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 3.36, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 109461985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).