1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine

C21H37N5O — CID 111275099

IUPAC1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine
SMILESCCOc1ccc(CN(C)/C(=N\C)NCC(C)N2CCN(CC)CC2)cc1
InChIInChI=1S/C21H37N5O/c1-6-25-12-14-26(15-13-25)18(3)16-23-21(22-4)24(5)17-19-8-10-20(11-9-19)27-7-2/h8-11,18H,6-7,12-17H2,1-5H3,(H,22,23)
InChIKeyHWAQPMSJYKUJPM-UHFFFAOYSA-N
MW375.56 g/mol
LogP2.12
Rot. Bonds8

About 1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine

1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine (PubChem CID 111275099) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine
PubChem CID111275099
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine
SMILESCCOc1ccc(CN(C)/C(=N\C)NCC(C)N2CCN(CC)CC2)cc1
InChIInChI=1S/C21H37N5O/c1-6-25-12-14-26(15-13-25)18(3)16-23-21(22-4)24(5)17-19-8-10-20(11-9-19)27-7-2/h8-11,18H,6-7,12-17H2,1-5H3,(H,22,23)
InChIKeyHWAQPMSJYKUJPM-UHFFFAOYSA-N
XLogP2.12
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 52.12
H-Bond Donors ≤ 51
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

3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299897
1-[(4-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 111275109
3-[2-[cyclopropyl(methyl)amino]propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111275661
1-[(4-ethylphenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide
CID 111283102
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111293311
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294150
1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299413
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111274781
1-butyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111158134
3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299873
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111272227
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111306394

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine (CID 111275099) is 1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine is CCOc1ccc(CN(C)/C(=N\C)NCC(C)N2CCN(CC)CC2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine?
The InChIKey is HWAQPMSJYKUJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-6-25-12-14-26(15-13-25)18(3)16-23-21(22-4)24(5)17-19-8-10-20(11-9-19)27-7-2/h8-11,18H,6-7,12-17H2,1-5H3,(H,22,23).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine?
1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine has a molecular weight of 375.56 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111275099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).