3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

C14H29IN4O2 — CID 111190417

IUPAC3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(C)C)NC1CCC(O)CC1.I
InChIInChI=1S/C14H28N4O2.HI/c1-4-15-14(16-10-9-13(20)18(2)3)17-11-5-7-12(19)8-6-11;/h11-12,19H,4-10H2,1-3H3,(H2,15,16,17);1H
InChIKeyMXTFSHBKIPNCBB-UHFFFAOYSA-N
MW412.32 g/mol
LogP0.94
Rot. Bonds5

About 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 111190417) has the molecular formula C14H29IN4O2 and a molecular weight of 412.32 g/mol. Its IUPAC name is 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID111190417
Molecular FormulaC14H29IN4O2
Molecular Weight412.32 g/mol
Exact Mass412.13
IUPAC Name3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(C)C)NC1CCC(O)CC1.I
InChIInChI=1S/C14H28N4O2.HI/c1-4-15-14(16-10-9-13(20)18(2)3)17-11-5-7-12(19)8-6-11;/h11-12,19H,4-10H2,1-3H3,(H2,15,16,17);1H
InChIKeyMXTFSHBKIPNCBB-UHFFFAOYSA-N
XLogP0.94
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 50.94
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

3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111318283
3-[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111961971
tert-butyl 3-[[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465293
2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979264
1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-hydroxycyclohexyl)guanidine
CID 111190416
1-ethyl-3-(4-hydroxycyclohexyl)-2-(3-methylbutyl)guanidine
CID 111190548
1-ethyl-2-hexyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190892
tert-butyl N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate
CID 111190918
3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111979444
tert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111979080
2-[3-[cyclohexyl(methyl)amino]propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190499
N-cyclopropyl-4-[[(cyclopropylamino)-(ethylamino)methylidene]amino]butanamide
CID 110988911

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (CID 111190417) is 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)N(C)C)NC1CCC(O)CC1.I.
What is the InChIKey of 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is MXTFSHBKIPNCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2.HI/c1-4-15-14(16-10-9-13(20)18(2)3)17-11-5-7-12(19)8-6-11;/h11-12,19H,4-10H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 412.32 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111190417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).