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

C21H35IN4O3 — CID 110043218

IUPAC2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCCOc1cccc(N/C(=N/CC(=O)N(C)C)NC2CCCCC2)c1.I
InChIInChI=1S/C21H34N4O3.HI/c1-25(2)20(26)16-22-21(23-17-9-5-4-6-10-17)24-18-11-7-12-19(15-18)28-14-8-13-27-3;/h7,11-12,15,17H,4-6,8-10,13-14,16H2,1-3H3,(H2,22,23,24);1H
InChIKeyQXRDVGMNRCFACT-UHFFFAOYSA-N
MW518.44 g/mol
LogP3.50
Rot. Bonds9

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

2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110043218) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is 2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110043218
Molecular FormulaC21H35IN4O3
Molecular Weight518.44 g/mol
Exact Mass518.18
IUPAC Name2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCCOc1cccc(N/C(=N/CC(=O)N(C)C)NC2CCCCC2)c1.I
InChIInChI=1S/C21H34N4O3.HI/c1-25(2)20(26)16-22-21(23-17-9-5-4-6-10-17)24-18-11-7-12-19(15-18)28-14-8-13-27-3;/h7,11-12,15,17H,4-6,8-10,13-14,16H2,1-3H3,(H2,22,23,24);1H
InChIKeyQXRDVGMNRCFACT-UHFFFAOYSA-N
XLogP3.50
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 53.50
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

2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043232
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-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043239
N-cyclohexyl-3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 109460341
N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide
CID 109462226
2-[[(cyclopentylamino)-(3,4-dimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide
CID 110044765
N-cyclohexyl-3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 109460342
2-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109462173
2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 109460343
2-[[(cyclohexylamino)-[[1-(2-methoxyethyl)cyclobutyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035934

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110043218) is 2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCCOc1cccc(N/C(=N/CC(=O)N(C)C)NC2CCCCC2)c1.I.
What is the InChIKey of 2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is QXRDVGMNRCFACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-25(2)20(26)16-22-21(23-17-9-5-4-6-10-17)24-18-11-7-12-19(15-18)28-14-8-13-27-3;/h7,11-12,15,17H,4-6,8-10,13-14,16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110043218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).