1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine

C21H34N4 — CID 111759331

IUPAC1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H34N4/c1-3-13-23-21(22-2)24-14-7-8-15-25-16-11-20(12-17-25)18-19-9-5-4-6-10-19/h3-6,9-10,20H,1,7-8,11-18H2,2H3,(H2,22,23,24)
InChIKeyPOQHVXYVPATBMS-UHFFFAOYSA-N
MW342.53 g/mol
LogP3.07
Rot. Bonds9

About 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine

1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 111759331) has the molecular formula C21H34N4 and a molecular weight of 342.53 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID111759331
Molecular FormulaC21H34N4
Molecular Weight342.53 g/mol
Exact Mass342.28
IUPAC Name1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H34N4/c1-3-13-23-21(22-2)24-14-7-8-15-25-16-11-20(12-17-25)18-19-9-5-4-6-10-19/h3-6,9-10,20H,1,7-8,11-18H2,2H3,(H2,22,23,24)
InChIKeyPOQHVXYVPATBMS-UHFFFAOYSA-N
XLogP3.07
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472633
2-methyl-1-prop-2-enyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110980497
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135431
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982652
1-[4-(4-benzylpiperidin-1-yl)butyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111761116
1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111760176
4-benzyl-N'-methyl-N-(4-morpholin-4-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111152499
1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111200077
3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid
CID 122001518
3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725338
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine
CID 110980247
1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
CID 110954076

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine (CID 111759331) is 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCCCN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is POQHVXYVPATBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4/c1-3-13-23-21(22-2)24-14-7-8-15-25-16-11-20(12-17-25)18-19-9-5-4-6-10-19/h3-6,9-10,20H,1,7-8,11-18H2,2H3,(H2,22,23,24).
What are the key properties of 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine?
1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 342.53 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 111759331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).