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

C20H33IN4O — CID 111749827

IUPAC1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCC(Cc2ccccc2)CC1)NCC(C)C.I
InChIInChI=1S/C20H32N4O.HI/c1-16(2)14-22-20(21-3)23-15-19(25)24-11-9-18(10-12-24)13-17-7-5-4-6-8-17;/h4-8,16,18H,9-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyKKHCATRRFSQENV-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.91
Rot. Bonds6

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

1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111749827) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111749827
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCC(Cc2ccccc2)CC1)NCC(C)C.I
InChIInChI=1S/C20H32N4O.HI/c1-16(2)14-22-20(21-3)23-15-19(25)24-11-9-18(10-12-24)13-17-7-5-4-6-8-17;/h4-8,16,18H,9-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyKKHCATRRFSQENV-UHFFFAOYSA-N
XLogP2.91
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine
CID 111749720
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-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide
CID 111978135
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111977421
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111749975
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111749969
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111978019

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111749827) is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is C/N=C(/NCC(=O)N1CCC(Cc2ccccc2)CC1)NCC(C)C.I.
What is the InChIKey of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is KKHCATRRFSQENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-16(2)14-22-20(21-3)23-15-19(25)24-11-9-18(10-12-24)13-17-7-5-4-6-8-17;/h4-8,16,18H,9-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111749827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).