2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H34IN5O — CID 111365310

IUPAC2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCC1CCCN(C(C)C)C1.I
InChIInChI=1S/C16H33N5O.HI/c1-6-17-16(19-11-15(22)20(4)5)18-10-14-8-7-9-21(12-14)13(2)3;/h13-14H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyXCQQQUIUDJUWKS-UHFFFAOYSA-N
MW439.39 g/mol
LogP1.37
Rot. Bonds6

About 2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111365310) has the molecular formula C16H34IN5O and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111365310
Molecular FormulaC16H34IN5O
Molecular Weight439.39 g/mol
Exact Mass439.18
IUPAC Name2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCC1CCCN(C(C)C)C1.I
InChIInChI=1S/C16H33N5O.HI/c1-6-17-16(19-11-15(22)20(4)5)18-10-14-8-7-9-21(12-14)13(2)3;/h13-14H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyXCQQQUIUDJUWKS-UHFFFAOYSA-N
XLogP1.37
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
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-tert-butyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]acetamide
CID 111384709
2-[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364983
2-[[ethylamino-[(1-propylpyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364334
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111605866
2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110952879
1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257810
2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364964
2-[[(cyclohexylmethylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767470
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111243791
2-[[(cyclohexylmethylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841331
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111264902
2-[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 109482625

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111365310) is 2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)C)NCC1CCCN(C(C)C)C1.I.
What is the InChIKey of 2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is XCQQQUIUDJUWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O.HI/c1-6-17-16(19-11-15(22)20(4)5)18-10-14-8-7-9-21(12-14)13(2)3;/h13-14H,6-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 439.39 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111365310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).