1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide

C27H38IN5O — CID 111978135

IUPAC1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC(=O)N1CCC(Cc2ccccc2)CC1)NC1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C27H37N5O.HI/c1-28-27(30-24-14-18-31(19-15-24)25-10-6-3-7-11-25)29-21-26(33)32-16-12-23(13-17-32)20-22-8-4-2-5-9-22;/h2-11,23-24H,12-21H2,1H3,(H2,28,29,30);1H
InChIKeyFHXFQQYFKFXMKZ-UHFFFAOYSA-N
MW575.54 g/mol
LogP3.92
Rot. Bonds6

About 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide

1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111978135) has the molecular formula C27H38IN5O and a molecular weight of 575.54 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111978135
Molecular FormulaC27H38IN5O
Molecular Weight575.54 g/mol
Exact Mass575.21
IUPAC Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC(=O)N1CCC(Cc2ccccc2)CC1)NC1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C27H37N5O.HI/c1-28-27(30-24-14-18-31(19-15-24)25-10-6-3-7-11-25)29-21-26(33)32-16-12-23(13-17-32)20-22-8-4-2-5-9-22;/h2-11,23-24H,12-21H2,1H3,(H2,28,29,30);1H
InChIKeyFHXFQQYFKFXMKZ-UHFFFAOYSA-N
XLogP3.92
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.54
LogP ≤ 53.92
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-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111978019
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319159
1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine
CID 111749720
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111749827
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111749873
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 111977262
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111977577
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111749859
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111749796
tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111978652
1-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111749969

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide (CID 111978135) is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCC(=O)N1CCC(Cc2ccccc2)CC1)NC1CCN(c2ccccc2)CC1.I.
What is the InChIKey of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is FHXFQQYFKFXMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O.HI/c1-28-27(30-24-14-18-31(19-15-24)25-10-6-3-7-11-25)29-21-26(33)32-16-12-23(13-17-32)20-22-8-4-2-5-9-22;/h2-11,23-24H,12-21H2,1H3,(H2,28,29,30);1H.
What are the key properties of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide?
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 575.54 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111978135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).