2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide

C17H36IN5O — CID 111321149

IUPAC2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)C/N=C(\NCC)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C17H35N5O.HI/c1-5-10-19-15(23)13-20-16(18-6-2)21-14-17(3,4)22-11-8-7-9-12-22;/h5-14H2,1-4H3,(H,19,23)(H2,18,20,21);1H
InChIKeyLGCIZBLMECEBNK-UHFFFAOYSA-N
MW453.41 g/mol
LogP1.95
Rot. Bonds8

About 2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide

2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide (PubChem CID 111321149) has the molecular formula C17H36IN5O and a molecular weight of 453.41 g/mol. Its IUPAC name is 2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide
PubChem CID111321149
Molecular FormulaC17H36IN5O
Molecular Weight453.41 g/mol
Exact Mass453.20
IUPAC Name2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)C/N=C(\NCC)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C17H35N5O.HI/c1-5-10-19-15(23)13-20-16(18-6-2)21-14-17(3,4)22-11-8-7-9-12-22;/h5-14H2,1-4H3,(H,19,23)(H2,18,20,21);1H
InChIKeyLGCIZBLMECEBNK-UHFFFAOYSA-N
XLogP1.95
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 51.95
H-Bond Donors ≤ 53
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-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111320367
N-cyclohexyl-2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111321279
3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111320173
2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111658919
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111321120
4-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]benzamide
CID 111320298
N-tert-butyl-2-[[ethylamino(propylamino)methylidene]amino]acetamide
CID 111226095
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111321005
2-[[butylamino(ethylamino)methylidene]amino]-N-propylacetamide
CID 111152104
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111606095
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111324671
N-benzyl-2-[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]acetamide
CID 111314876

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide (CID 111321149) is 2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide is CCCNC(=O)C/N=C(\NCC)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of 2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide?
The InChIKey is LGCIZBLMECEBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O.HI/c1-5-10-19-15(23)13-20-16(18-6-2)21-14-17(3,4)22-11-8-7-9-12-22;/h5-14H2,1-4H3,(H,19,23)(H2,18,20,21);1H.
What are the key properties of 2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide?
2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide has a molecular weight of 453.41 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 111321149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).