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

C20H38IN5O — CID 110042033

IUPAC2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NC1CCCC1)N1CCC(CN2CCCCC2)C1.I
InChIInChI=1S/C20H37N5O.HI/c1-23(2)19(26)14-21-20(22-18-8-4-5-9-18)25-13-10-17(16-25)15-24-11-6-3-7-12-24;/h17-18H,3-16H2,1-2H3,(H,21,22);1H
InChIKeyBCTYBLWVLKWWJW-UHFFFAOYSA-N
MW491.46 g/mol
LogP2.39
Rot. Bonds5

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

2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110042033) has the molecular formula C20H38IN5O and a molecular weight of 491.46 g/mol. Its IUPAC name is 2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110042033
Molecular FormulaC20H38IN5O
Molecular Weight491.46 g/mol
Exact Mass491.21
IUPAC Name2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NC1CCCC1)N1CCC(CN2CCCCC2)C1.I
InChIInChI=1S/C20H37N5O.HI/c1-23(2)19(26)14-21-20(22-18-8-4-5-9-18)25-13-10-17(16-25)15-24-11-6-3-7-12-24;/h17-18H,3-16H2,1-2H3,(H,21,22);1H
InChIKeyBCTYBLWVLKWWJW-UHFFFAOYSA-N
XLogP2.39
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 52.39
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

N,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 110041878
2-[[(cyclopentylamino)-(3-cyclopropylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 86791763
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110041851
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 110042044
2-[[(cyclohexylamino)-[3-(diethylamino)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110039087
2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038538
2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041843
N,N-dimethyl-2-[[[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110042062
2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 86791749
2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041658
2-[[(cyclopentylamino)-[3-(cyclopentylsulfamoyl)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110050010
2-[[(cyclopentylamino)-[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110050079

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110042033) is 2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(/NC1CCCC1)N1CCC(CN2CCCCC2)C1.I.
What is the InChIKey of 2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is BCTYBLWVLKWWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O.HI/c1-23(2)19(26)14-21-20(22-18-8-4-5-9-18)25-13-10-17(16-25)15-24-11-6-3-7-12-24;/h17-18H,3-16H2,1-2H3,(H,21,22);1H.
What are the key properties of 2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 491.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110042033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).