2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide

C19H31IN4O3 — CID 111090838

IUPAC2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(=O)NC2CCCCC2)cc1OC.I
InChIInChI=1S/C19H30N4O3.HI/c1-25-16-9-8-14(12-17(16)26-2)10-11-21-19(20)22-13-18(24)23-15-6-4-3-5-7-15;/h8-9,12,15H,3-7,10-11,13H2,1-2H3,(H,23,24)(H3,20,21,22);1H
InChIKeyUCCHKZPUXUGYKD-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.22
Rot. Bonds8

About 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide

2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide (PubChem CID 111090838) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide
PubChem CID111090838
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Name2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(=O)NC2CCCCC2)cc1OC.I
InChIInChI=1S/C19H30N4O3.HI/c1-25-16-9-8-14(12-17(16)26-2)10-11-21-19(20)22-13-18(24)23-15-6-4-3-5-7-15;/h8-9,12,15H,3-7,10-11,13H2,1-2H3,(H,23,24)(H3,20,21,22);1H
InChIKeyUCCHKZPUXUGYKD-UHFFFAOYSA-N
XLogP2.22
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 111034652
3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide
CID 111075449
N-cyclohexyl-2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide
CID 111214935
4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111066112
N-cyclohexyl-2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111214677
N'-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 4550942
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355
N-cyclohexyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108958959
1-cyclohexyl-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891509
N-cyclopentyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110407029
2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111025158
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 3901143

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide?
The IUPAC name of 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide (CID 111090838) is 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide?
The canonical SMILES for 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide is COc1ccc(CCN/C(N)=N/CC(=O)NC2CCCCC2)cc1OC.I.
What is the InChIKey of 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide?
The InChIKey is UCCHKZPUXUGYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-25-16-9-8-14(12-17(16)26-2)10-11-21-19(20)22-13-18(24)23-15-6-4-3-5-7-15;/h8-9,12,15H,3-7,10-11,13H2,1-2H3,(H,23,24)(H3,20,21,22);1H.
What are the key properties of 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide?
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide is sourced from PubChem (CID 111090838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).