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

C16H34IN5O — CID 111019734

IUPAC3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCCN1CCC(N/C(=N/CC(C)(C)C(N)=O)NCC)CC1.I
InChIInChI=1S/C16H33N5O.HI/c1-5-9-21-10-7-13(8-11-21)20-15(18-6-2)19-12-16(3,4)14(17)22;/h13H,5-12H2,1-4H3,(H2,17,22)(H2,18,19,20);1H
InChIKeyRLACHOIYTBCQGL-UHFFFAOYSA-N
MW439.39 g/mol
LogP1.55
Rot. Bonds7

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

3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111019734) has the molecular formula C16H34IN5O and a molecular weight of 439.39 g/mol. Its IUPAC name is 3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111019734
Molecular FormulaC16H34IN5O
Molecular Weight439.39 g/mol
Exact Mass439.18
IUPAC Name3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCCN1CCC(N/C(=N/CC(C)(C)C(N)=O)NCC)CC1.I
InChIInChI=1S/C16H33N5O.HI/c1-5-9-21-10-7-13(8-11-21)20-15(18-6-2)19-12-16(3,4)14(17)22;/h13H,5-12H2,1-4H3,(H2,17,22)(H2,18,19,20);1H
InChIKeyRLACHOIYTBCQGL-UHFFFAOYSA-N
XLogP1.55
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 51.55
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]-2,2-dimethylpropanamide
CID 111318000
ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328854
2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111827184
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111019948
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate
CID 111019949
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017357
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019470
methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide
CID 111017678
3-[bis(ethylamino)methylideneamino]-2,2-dimethylpropanamide
CID 110916054
1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017649
1-ethyl-2-(3-methylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111018419
1-ethyl-2-(3-methoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018414

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (CID 111019734) is 3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is CCCN1CCC(N/C(=N/CC(C)(C)C(N)=O)NCC)CC1.I.
What is the InChIKey of 3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is RLACHOIYTBCQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O.HI/c1-5-9-21-10-7-13(8-11-21)20-15(18-6-2)19-12-16(3,4)14(17)22;/h13H,5-12H2,1-4H3,(H2,17,22)(H2,18,19,20);1H.
What are the key properties of 3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 439.39 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111019734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).