2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H35IN4O2 — CID 110042459

IUPAC2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCC1CCN(/C(=N\CC(=O)N(C)C)NC2CC3CCC2C3)C1.I
InChIInChI=1S/C19H34N4O2.HI/c1-4-25-13-15-7-8-23(12-15)19(20-11-18(24)22(2)3)21-17-10-14-5-6-16(17)9-14;/h14-17H,4-13H2,1-3H3,(H,20,21);1H
InChIKeyBEPKRKQBYUNUSB-UHFFFAOYSA-N
MW478.42 g/mol
LogP2.19
Rot. Bonds6

About 2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110042459) has the molecular formula C19H35IN4O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110042459
Molecular FormulaC19H35IN4O2
Molecular Weight478.42 g/mol
Exact Mass478.18
IUPAC Name2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCC1CCN(/C(=N\CC(=O)N(C)C)NC2CC3CCC2C3)C1.I
InChIInChI=1S/C19H34N4O2.HI/c1-4-25-13-15-7-8-23(12-15)19(20-11-18(24)22(2)3)21-17-10-14-5-6-16(17)9-14;/h14-17H,4-13H2,1-3H3,(H,20,21);1H
InChIKeyBEPKRKQBYUNUSB-UHFFFAOYSA-N
XLogP2.19
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
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-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042498
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110042450
tert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide
CID 110050181
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042468
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042473
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111527002
2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042517
2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039186
2-[[(3-ethoxypropylamino)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111525601
N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038630
2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042285
2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042530

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110042459) is 2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCC1CCN(/C(=N\CC(=O)N(C)C)NC2CC3CCC2C3)C1.I.
What is the InChIKey of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is BEPKRKQBYUNUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2.HI/c1-4-25-13-15-7-8-23(12-15)19(20-11-18(24)22(2)3)21-17-10-14-5-6-16(17)9-14;/h14-17H,4-13H2,1-3H3,(H,20,21);1H.
What are the key properties of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110042459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).