2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H29IN4O3 — CID 110043232

IUPAC2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C18H28N4O3.HI/c1-5-10-19-18(20-14-17(23)22(2)3)21-15-8-6-9-16(13-15)25-12-7-11-24-4;/h5-6,8-9,13H,1,7,10-12,14H2,2-4H3,(H2,19,20,21);1H
InChIKeyDLQRIPPFWLMXQI-UHFFFAOYSA-N
MW476.36 g/mol
LogP2.35
Rot. Bonds10

About 2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110043232) has the molecular formula C18H29IN4O3 and a molecular weight of 476.36 g/mol. Its IUPAC name is 2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110043232
Molecular FormulaC18H29IN4O3
Molecular Weight476.36 g/mol
Exact Mass476.13
IUPAC Name2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C18H28N4O3.HI/c1-5-10-19-18(20-14-17(23)22(2)3)21-15-8-6-9-16(13-15)25-12-7-11-24-4;/h5-6,8-9,13H,1,7,10-12,14H2,2-4H3,(H2,19,20,21);1H
InChIKeyDLQRIPPFWLMXQI-UHFFFAOYSA-N
XLogP2.35
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 52.35
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043233
2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043216
2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043218
2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043239
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
CID 109460611
N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111006148
2-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109462173
N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
CID 109461985
4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 109460557
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 109460515
2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 109461974

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110043232) is 2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is DLQRIPPFWLMXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.HI/c1-5-10-19-18(20-14-17(23)22(2)3)21-15-8-6-9-16(13-15)25-12-7-11-24-4;/h5-6,8-9,13H,1,7,10-12,14H2,2-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110043232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).