2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H31IN6O — CID 110047143

IUPAC2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCC(C)C(n2ccnc2)C1.I
InChIInChI=1S/C18H30N6O.HI/c1-14(2)10-20-18(21-11-17(25)22(4)5)23-8-6-15(3)16(12-23)24-9-7-19-13-24;/h7,9,13,15-16H,1,6,8,10-12H2,2-5H3,(H,20,21);1H
InChIKeyMQKJNBNPQKDBFA-UHFFFAOYSA-N
MW474.39 g/mol
LogP1.99
Rot. Bonds5

About 2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110047143) has the molecular formula C18H31IN6O and a molecular weight of 474.39 g/mol. Its IUPAC name is 2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110047143
Molecular FormulaC18H31IN6O
Molecular Weight474.39 g/mol
Exact Mass474.16
IUPAC Name2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCC(C)C(n2ccnc2)C1.I
InChIInChI=1S/C18H30N6O.HI/c1-14(2)10-20-18(21-11-17(25)22(4)5)23-8-6-15(3)16(12-23)24-9-7-19-13-24;/h7,9,13,15-16H,1,6,8,10-12H2,2-5H3,(H,20,21);1H
InChIKeyMQKJNBNPQKDBFA-UHFFFAOYSA-N
XLogP1.99
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047164
2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111153157
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 111734965
2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048399
tert-butyl N-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111731025
2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119144378
(3S,4S)-N-cyclopentyl-3-imidazol-1-yl-N,4-dimethylpiperidine-1-carboxamide
CID 124875381
2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049425
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961766
2-[[6-azaspiro[3.4]octan-6-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046932
2-[[N-[2-(dimethylamino)-2-oxoethyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119140029
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111367084

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110047143) is 2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)N1CCC(C)C(n2ccnc2)C1.I.
What is the InChIKey of 2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is MQKJNBNPQKDBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O.HI/c1-14(2)10-20-18(21-11-17(25)22(4)5)23-8-6-15(3)16(12-23)24-9-7-19-13-24;/h7,9,13,15-16H,1,6,8,10-12H2,2-5H3,(H,20,21);1H.
What are the key properties of 2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110047143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).