1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine

C21H37N5 — CID 111568351

IUPAC1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
SMILESCCC1CCCCN1CCN/C(=N\C)NCc1ccccc1CN(C)C
InChIInChI=1S/C21H37N5/c1-5-20-12-8-9-14-26(20)15-13-23-21(22-2)24-16-18-10-6-7-11-19(18)17-25(3)4/h6-7,10-11,20H,5,8-9,12-17H2,1-4H3,(H2,22,23,24)
InChIKeyZYQSLLGUKKTIFO-UHFFFAOYSA-N
MW359.56 g/mol
LogP2.68
Rot. Bonds8

About 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine (PubChem CID 111568351) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
PubChem CID111568351
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
SMILESCCC1CCCCN1CCN/C(=N\C)NCc1ccccc1CN(C)C
InChIInChI=1S/C21H37N5/c1-5-20-12-8-9-14-26(20)15-13-23-21(22-2)24-16-18-10-6-7-11-19(18)17-25(3)4/h6-7,10-11,20H,5,8-9,12-17H2,1-4H3,(H2,22,23,24)
InChIKeyZYQSLLGUKKTIFO-UHFFFAOYSA-N
XLogP2.68
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 52.68
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'}

Analyze 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111568758
N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111568195
N-benzyl-2-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111567572
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111567822
2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111568050
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-propylguanidine
CID 111227039
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111568164
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111568658
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111567883
1-(cyclopropylmethyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111568492
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111568817
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111567609

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine (CID 111568351) is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine is CCC1CCCCN1CCN/C(=N\C)NCc1ccccc1CN(C)C.
What is the InChIKey of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine?
The InChIKey is ZYQSLLGUKKTIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5/c1-5-20-12-8-9-14-26(20)15-13-23-21(22-2)24-16-18-10-6-7-11-19(18)17-25(3)4/h6-7,10-11,20H,5,8-9,12-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine?
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine has a molecular weight of 359.56 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111568351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).