3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

C16H34IN5O — CID 111318283

IUPAC3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(C)C)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C16H33N5O.HI/c1-6-17-16(18-10-7-15(22)20(4)5)19-14-8-11-21(12-9-14)13(2)3;/h13-14H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyZCTWLENWLLKSPF-UHFFFAOYSA-N
MW439.39 g/mol
LogP1.51
Rot. Bonds6

About 3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 111318283) has the molecular formula C16H34IN5O and a molecular weight of 439.39 g/mol. Its IUPAC name is 3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID111318283
Molecular FormulaC16H34IN5O
Molecular Weight439.39 g/mol
Exact Mass439.18
IUPAC Name3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(C)C)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C16H33N5O.HI/c1-6-17-16(18-10-7-15(22)20(4)5)19-14-8-11-21(12-9-14)13(2)3;/h13-14H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyZCTWLENWLLKSPF-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
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

3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111190417
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542
N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 111318903
2-(2-ethoxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318357
methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate
CID 111316336
1-ethyl-2-(2-ethylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318278
1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316870
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111830390
1-ethyl-2-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319264
2-[3-(diethylamino)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318884
2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-propylacetamide
CID 111318596

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (CID 111318283) is 3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)N(C)C)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is ZCTWLENWLLKSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O.HI/c1-6-17-16(18-10-7-15(22)20(4)5)19-14-8-11-21(12-9-14)13(2)3;/h13-14H,6-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 439.39 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111318283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).