2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide

C21H35ClIN5 — CID 111990772

IUPAC2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(Cl)cc1)N(C)C)NC1CCN(C2CC2)CC1.I
InChIInChI=1S/C21H34ClN5.HI/c1-4-23-21(25-18-11-13-27(14-12-18)19-9-10-19)24-15-20(26(2)3)16-5-7-17(22)8-6-16;/h5-8,18-20H,4,9-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyPETIZYZKEPTBHE-UHFFFAOYSA-N
MW519.90 g/mol
LogP3.74
Rot. Bonds7

About 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide

2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111990772) has the molecular formula C21H35ClIN5 and a molecular weight of 519.90 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide
PubChem CID111990772
Molecular FormulaC21H35ClIN5
Molecular Weight519.90 g/mol
Exact Mass519.16
IUPAC Name2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(Cl)cc1)N(C)C)NC1CCN(C2CC2)CC1.I
InChIInChI=1S/C21H34ClN5.HI/c1-4-23-21(25-18-11-13-27(14-12-18)19-9-10-19)24-15-20(26(2)3)16-5-7-17(22)8-6-16;/h5-8,18-20H,4,9-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyPETIZYZKEPTBHE-UHFFFAOYSA-N
XLogP3.74
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.90
LogP ≤ 53.74
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

2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111993380
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111990579
1-cyclopropyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110989416
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018500
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111990566
2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189717
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111992870
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316960
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111990912
1-(1-cyclopropylpiperidin-4-yl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111989894
ethyl 4-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328683
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915618

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide (CID 111990772) is 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(c1ccc(Cl)cc1)N(C)C)NC1CCN(C2CC2)CC1.I.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide?
The InChIKey is PETIZYZKEPTBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5.HI/c1-4-23-21(25-18-11-13-27(14-12-18)19-9-10-19)24-15-20(26(2)3)16-5-7-17(22)8-6-16;/h5-8,18-20H,4,9-15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide?
2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 519.90 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111990772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).