1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine

C21H38N6 — CID 111826999

IUPAC1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N\C)NCC1CN(C)CCN1C)c1ccccc1
InChIInChI=1S/C21H38N6/c1-6-27(7-2)20(18-11-9-8-10-12-18)16-24-21(22-3)23-15-19-17-25(4)13-14-26(19)5/h8-12,19-20H,6-7,13-17H2,1-5H3,(H2,22,23,24)
InChIKeyDIHQUYVMYIZMJB-UHFFFAOYSA-N
MW374.58 g/mol
LogP1.48
Rot. Bonds8

About 1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine

1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine (PubChem CID 111826999) has the molecular formula C21H38N6 and a molecular weight of 374.58 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
PubChem CID111826999
Molecular FormulaC21H38N6
Molecular Weight374.58 g/mol
Exact Mass374.32
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N\C)NCC1CN(C)CCN1C)c1ccccc1
InChIInChI=1S/C21H38N6/c1-6-27(7-2)20(18-11-9-8-10-12-18)16-24-21(22-3)23-15-19-17-25(4)13-14-26(19)5/h8-12,19-20H,6-7,13-17H2,1-5H3,(H2,22,23,24)
InChIKeyDIHQUYVMYIZMJB-UHFFFAOYSA-N
XLogP1.48
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111010732
1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111010672
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111832488
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111831282
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111010909
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111827029
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111831222
1-[2-(dimethylamino)-2-phenylethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111260529
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-prop-2-enylguanidine
CID 110981969
1-[2-(dimethylamino)-2-phenylethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111260528
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111010707
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111830185

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine (CID 111826999) is 1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine is CCN(CC)C(CN/C(=N\C)NCC1CN(C)CCN1C)c1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine?
The InChIKey is DIHQUYVMYIZMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6/c1-6-27(7-2)20(18-11-9-8-10-12-18)16-24-21(22-3)23-15-19-17-25(4)13-14-26(19)5/h8-12,19-20H,6-7,13-17H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine?
1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine has a molecular weight of 374.58 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111826999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).