N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide

C20H35IN4O2 — CID 111942170

IUPACN,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCCOc1ccc(C)cc1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C20H34N4O2.HI/c1-5-21-20(23-15-13-19(25)24(6-2)7-3)22-14-8-16-26-18-11-9-17(4)10-12-18;/h9-12H,5-8,13-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyXIPORMPEKLTKMV-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.20
Rot. Bonds11

About N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide

N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111942170) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111942170
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC NameN,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCCOc1ccc(C)cc1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C20H34N4O2.HI/c1-5-21-20(23-15-13-19(25)24(6-2)7-3)22-14-8-16-26-18-11-9-17(4)10-12-18;/h9-12H,5-8,13-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyXIPORMPEKLTKMV-UHFFFAOYSA-N
XLogP3.20
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methoxyethyl)-2-[3-(4-methylphenoxy)propyl]guanidine
CID 110940236
methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide
CID 111276424
N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928149
N,N-diethyl-3-[[ethylamino-[2-(3-methylphenoxy)ethylamino]methylidene]amino]propanamide
CID 111366859
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276717
N,N-diethyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129261
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276791
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111558842
N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941816
3-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942064
N,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942058
3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942097

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111942170) is N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CCCOc1ccc(C)cc1)NCCC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is XIPORMPEKLTKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-5-21-20(23-15-13-19(25)24(6-2)7-3)22-14-8-16-26-18-11-9-17(4)10-12-18;/h9-12H,5-8,13-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111942170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).