3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

C18H31IN4O2 — CID 111685705

IUPAC3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C18H30N4O2.HI/c1-6-20-17(22-12-18(4,5)16(19)23)21-11-14(3)24-15-9-7-8-13(2)10-15;/h7-10,14H,6,11-12H2,1-5H3,(H2,19,23)(H2,20,21,22);1H
InChIKeyCYCQDOSVQVDPLV-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.45
Rot. Bonds8

About 3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111685705) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111685705
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Name3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C18H30N4O2.HI/c1-6-20-17(22-12-18(4,5)16(19)23)21-11-14(3)24-15-9-7-8-13(2)10-15;/h7-10,14H,6,11-12H2,1-5H3,(H2,19,23)(H2,20,21,22);1H
InChIKeyCYCQDOSVQVDPLV-UHFFFAOYSA-N
XLogP2.45
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111686147
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111686060
4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111685392
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 109404443
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685291
3-[bis(ethylamino)methylideneamino]-2,2-dimethylpropanamide
CID 110916054
2-amino-2-methyl-N-[2-(3-methylphenoxy)propyl]pentanamide
CID 119804958
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686171
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111685944
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111685411
2-amino-2-methyl-N-[2-(3-methylphenoxy)propyl]pentanamide;hydrochloride
CID 119804957
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685698

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (CID 111685705) is 3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\CC(C)(C)C(N)=O)NCC(C)Oc1cccc(C)c1.I.
What is the InChIKey of 3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is CYCQDOSVQVDPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-6-20-17(22-12-18(4,5)16(19)23)21-11-14(3)24-15-9-7-8-13(2)10-15;/h7-10,14H,6,11-12H2,1-5H3,(H2,19,23)(H2,20,21,22);1H.
What are the key properties of 3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111685705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).