2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H37IN4O3 — CID 110043976

IUPAC2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCCOC1CCN(/C(=N\CC(=O)N(C)C)NC2CCCC2)CC1.I
InChIInChI=1S/C19H36N4O3.HI/c1-22(2)18(24)15-20-19(21-16-7-4-5-8-16)23-11-9-17(10-12-23)26-14-6-13-25-3;/h16-17H,4-15H2,1-3H3,(H,20,21);1H
InChIKeyAGTYKEILQMLASK-UHFFFAOYSA-N
MW496.43 g/mol
LogP2.10
Rot. Bonds8

About 2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110043976) has the molecular formula C19H37IN4O3 and a molecular weight of 496.43 g/mol. Its IUPAC name is 2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110043976
Molecular FormulaC19H37IN4O3
Molecular Weight496.43 g/mol
Exact Mass496.19
IUPAC Name2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCCOC1CCN(/C(=N\CC(=O)N(C)C)NC2CCCC2)CC1.I
InChIInChI=1S/C19H36N4O3.HI/c1-22(2)18(24)15-20-19(21-16-7-4-5-8-16)23-11-9-17(10-12-23)26-14-6-13-25-3;/h16-17H,4-15H2,1-3H3,(H,20,21);1H
InChIKeyAGTYKEILQMLASK-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
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-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044016
2-[[(cyclopentylamino)-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038408
2-[[(cyclopentylamino)-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110038409
2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043999
2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044021
2-[[(cyclopentylamino)-(3-cyclopropylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 86791763
2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038538
2-[[(cyclohexylamino)-[3-(diethylamino)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110039087
2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042033
2-[[[4-(cyclopentylmethoxy)piperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043470
ethyl 4-[[N-(3-cyclohexyloxypropyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111863029
ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate
CID 110043013

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110043976) is 2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCCOC1CCN(/C(=N\CC(=O)N(C)C)NC2CCCC2)CC1.I.
What is the InChIKey of 2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is AGTYKEILQMLASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O3.HI/c1-22(2)18(24)15-20-19(21-16-7-4-5-8-16)23-11-9-17(10-12-23)26-14-6-13-25-3;/h16-17H,4-15H2,1-3H3,(H,20,21);1H.
What are the key properties of 2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 496.43 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110043976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).