1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine

C21H37N5O — CID 111881099

IUPAC1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
SMILESCCOc1ccccc1CN/C(=N/C)NCCCCN1CCN(CC)CC1
InChIInChI=1S/C21H37N5O/c1-4-25-14-16-26(17-15-25)13-9-8-12-23-21(22-3)24-18-19-10-6-7-11-20(19)27-5-2/h6-7,10-11H,4-5,8-9,12-18H2,1-3H3,(H2,22,23,24)
InChIKeyRENWJVZIYMJDAS-UHFFFAOYSA-N
MW375.56 g/mol
LogP2.17
Rot. Bonds10

About 1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine

1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine (PubChem CID 111881099) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
PubChem CID111881099
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
SMILESCCOc1ccccc1CN/C(=N/C)NCCCCN1CCN(CC)CC1
InChIInChI=1S/C21H37N5O/c1-4-25-14-16-26(17-15-25)13-9-8-12-23-21(22-3)24-18-19-10-6-7-11-20(19)27-5-2/h6-7,10-11H,4-5,8-9,12-18H2,1-3H3,(H2,22,23,24)
InChIKeyRENWJVZIYMJDAS-UHFFFAOYSA-N
XLogP2.17
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111215911
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111880796
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111215906
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111881101
2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847619
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881579
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111865298
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111555967
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111564816
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111881711
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111173966

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine (CID 111881099) is 1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine is CCOc1ccccc1CN/C(=N/C)NCCCCN1CCN(CC)CC1.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?
The InChIKey is RENWJVZIYMJDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-4-25-14-16-26(17-15-25)13-9-8-12-23-21(22-3)24-18-19-10-6-7-11-20(19)27-5-2/h6-7,10-11H,4-5,8-9,12-18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?
1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine has a molecular weight of 375.56 g/mol, XLogP of 2.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine is sourced from PubChem (CID 111881099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).