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

C19H31IN4O — CID 111749873

IUPAC1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCC(=O)N1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C19H30N4O.HI/c1-3-11-21-19(20-2)22-15-18(24)23-12-9-17(10-13-23)14-16-7-5-4-6-8-16;/h4-8,17H,3,9-15H2,1-2H3,(H2,20,21,22);1H
InChIKeySBPWAUXIOCUDCN-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.66
Rot. Bonds6

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

1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide (PubChem CID 111749873) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide
PubChem CID111749873
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCC(=O)N1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C19H30N4O.HI/c1-3-11-21-19(20-2)22-15-18(24)23-12-9-17(10-13-23)14-16-7-5-4-6-8-16;/h4-8,17H,3,9-15H2,1-2H3,(H2,20,21,22);1H
InChIKeySBPWAUXIOCUDCN-UHFFFAOYSA-N
XLogP2.66
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.66
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-(2-methylpropyl)guanidine;hydroiodide
CID 111749827
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]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111977577
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-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111749975
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-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
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide
CID 111978135
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
CID 111228438
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-propylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide (CID 111749873) is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCC(=O)N1CCC(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide?
The InChIKey is SBPWAUXIOCUDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-3-11-21-19(20-2)22-15-18(24)23-12-9-17(10-13-23)14-16-7-5-4-6-8-16;/h4-8,17H,3,9-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide?
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.66, 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-propylguanidine;hydroiodide is sourced from PubChem (CID 111749873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).