1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine

C21H35N5 — CID 110985940

IUPAC1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(C)CC1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H35N5/c1-22-21(23-16-18-8-12-25(2)13-9-18)24-20-10-14-26(15-11-20)17-19-6-4-3-5-7-19/h3-7,18,20H,8-17H2,1-2H3,(H2,22,23,24)
InChIKeyHQRKCOYLVDBHJR-UHFFFAOYSA-N
MW357.55 g/mol
LogP2.16
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine

1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine (PubChem CID 110985940) has the molecular formula C21H35N5 and a molecular weight of 357.55 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
PubChem CID110985940
Molecular FormulaC21H35N5
Molecular Weight357.55 g/mol
Exact Mass357.29
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(C)CC1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H35N5/c1-22-21(23-16-18-8-12-25(2)13-9-18)24-20-10-14-26(15-11-20)17-19-6-4-3-5-7-19/h3-7,18,20H,8-17H2,1-2H3,(H2,22,23,24)
InChIKeyHQRKCOYLVDBHJR-UHFFFAOYSA-N
XLogP2.16
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 52.16
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'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110986775
1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide
CID 110987395
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110985847
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine
CID 111558383
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963989
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910506
1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 110987566
1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 110985780
1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111548947
1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 110986584
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109459085
1-(1-benzylpiperidin-4-yl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110985580

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine (CID 110985940) is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine is C/N=C(\NCC1CCN(C)CC1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
The InChIKey is HQRKCOYLVDBHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5/c1-22-21(23-16-18-8-12-25(2)13-9-18)24-20-10-14-26(15-11-20)17-19-6-4-3-5-7-19/h3-7,18,20H,8-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine has a molecular weight of 357.55 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 110985940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).