1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine

C21H35N5 — CID 110986584

IUPAC1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC1CN/C(=N\C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H35N5/c1-3-26-13-7-10-20(26)16-23-21(22-2)24-19-11-14-25(15-12-19)17-18-8-5-4-6-9-18/h4-6,8-9,19-20H,3,7,10-17H2,1-2H3,(H2,22,23,24)
InChIKeyDBPHFERDOFJCDY-UHFFFAOYSA-N
MW357.55 g/mol
LogP2.30
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine

1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine (PubChem CID 110986584) has the molecular formula C21H35N5 and a molecular weight of 357.55 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
PubChem CID110986584
Molecular FormulaC21H35N5
Molecular Weight357.55 g/mol
Exact Mass357.29
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC1CN/C(=N\C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H35N5/c1-3-26-13-7-10-20(26)16-23-21(22-2)24-19-11-14-25(15-12-19)17-18-8-5-4-6-9-18/h4-6,8-9,19-20H,3,7,10-17H2,1-2H3,(H2,22,23,24)
InChIKeyDBPHFERDOFJCDY-UHFFFAOYSA-N
XLogP2.30
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 52.30
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-benzyl-2-methylpiperidin-4-yl)-3-[(1-ethylpiperidin-2-yl)methyl]-2-methylguanidine
CID 109459306
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111967319
1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 110991413
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine
CID 111558383
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 110985940
1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111261579
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111263084
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111582960
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317839
1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 110987566
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 109458063

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine (CID 110986584) is 1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine is CCN1CCCC1CN/C(=N\C)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The InChIKey is DBPHFERDOFJCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5/c1-3-26-13-7-10-20(26)16-23-21(22-2)24-19-11-14-25(15-12-19)17-18-8-5-4-6-9-18/h4-6,8-9,19-20H,3,7,10-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine has a molecular weight of 357.55 g/mol, XLogP of 2.30, 6 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)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 110986584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).