1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C19H40IN5 — CID 111318311

IUPAC1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCCC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C19H39N5.HI/c1-5-20-19(21-14-17(4)15-23-10-6-7-11-23)22-18-8-12-24(13-9-18)16(2)3;/h16-18H,5-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyAJPGIXZZWHAPKE-UHFFFAOYSA-N
MW465.47 g/mol
LogP2.76
Rot. Bonds7

About 1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111318311) has the molecular formula C19H40IN5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111318311
Molecular FormulaC19H40IN5
Molecular Weight465.47 g/mol
Exact Mass465.23
IUPAC Name1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCCC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C19H39N5.HI/c1-5-20-19(21-14-17(4)15-23-10-6-7-11-23)22-18-8-12-24(13-9-18)16(2)3;/h16-18H,5-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyAJPGIXZZWHAPKE-UHFFFAOYSA-N
XLogP2.76
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.76
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

1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111190435
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319397
1-cyclopentyl-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110992426
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318645
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542
1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834490
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318315
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316979
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318755
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111838085
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111789913

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111318311) is 1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\CC(C)CN1CCCC1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is AJPGIXZZWHAPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5.HI/c1-5-20-19(21-14-17(4)15-23-10-6-7-11-23)22-18-8-12-24(13-9-18)16(2)3;/h16-18H,5-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 465.47 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111318311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).