1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide

C24H40IN5 — CID 109459431

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C2CC2)C1)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C24H39N5.HI/c1-3-25-24(26-16-21-11-13-29(18-21)23-9-10-23)27-22-12-14-28(19(2)15-22)17-20-7-5-4-6-8-20;/h4-8,19,21-23H,3,9-18H2,1-2H3,(H2,25,26,27);1H
InChIKeySNQUDKOKAWYVGA-UHFFFAOYSA-N
MW525.52 g/mol
LogP3.70
Rot. Bonds7

About 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 109459431) has the molecular formula C24H40IN5 and a molecular weight of 525.52 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID109459431
Molecular FormulaC24H40IN5
Molecular Weight525.52 g/mol
Exact Mass525.23
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C2CC2)C1)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C24H39N5.HI/c1-3-25-24(26-16-21-11-13-29(18-21)23-9-10-23)27-22-12-14-28(19(2)15-22)17-20-7-5-4-6-8-20;/h4-8,19,21-23H,3,9-18H2,1-2H3,(H2,25,26,27);1H
InChIKeySNQUDKOKAWYVGA-UHFFFAOYSA-N
XLogP3.70
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 53.70
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-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109459403
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111583131
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 109458980
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109457833
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 109457816
1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide
CID 109457413
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 109459255
N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 109457513
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109458515
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide
CID 109457793
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110986773
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 109459156

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide (CID 109459431) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1CCN(C2CC2)C1)NC1CCN(Cc2ccccc2)C(C)C1.I.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is SNQUDKOKAWYVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5.HI/c1-3-25-24(26-16-21-11-13-29(18-21)23-9-10-23)27-22-12-14-28(19(2)15-22)17-20-7-5-4-6-8-20;/h4-8,19,21-23H,3,9-18H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide?
1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 525.52 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109459431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).