2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C19H42IN5 — CID 111317613

IUPAC2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)N(C)C)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C19H41N5.HI/c1-8-20-19(21-14-18(23(6)7)13-15(2)3)22-17-9-11-24(12-10-17)16(4)5;/h15-18H,8-14H2,1-7H3,(H2,20,21,22);1H
InChIKeyBLPIEABFCNZTHC-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.01
Rot. Bonds8

About 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111317613) has the molecular formula C19H42IN5 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111317613
Molecular FormulaC19H42IN5
Molecular Weight467.48 g/mol
Exact Mass467.25
IUPAC Name2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)N(C)C)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C19H41N5.HI/c1-8-20-19(21-14-18(23(6)7)13-15(2)3)22-17-9-11-24(12-10-17)16(4)5;/h15-18H,8-14H2,1-7H3,(H2,20,21,22);1H
InChIKeyBLPIEABFCNZTHC-UHFFFAOYSA-N
XLogP3.01
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.01
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

ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328471
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111789911
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319397
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111789913
2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111142721
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111789914
3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111318283
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318755
1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318311
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111838085

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111317613) is 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\CC(CC(C)C)N(C)C)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is BLPIEABFCNZTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5.HI/c1-8-20-19(21-14-18(23(6)7)13-15(2)3)22-17-9-11-24(12-10-17)16(4)5;/h15-18H,8-14H2,1-7H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 467.48 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111317613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).