1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine

C23H31N5O2 — CID 111298129

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine
SMILESCCOc1ccc(C(C)N/C(=N\C)NCCc2cn3ccccc3n2)cc1OCC
InChIInChI=1S/C23H31N5O2/c1-5-29-20-11-10-18(15-21(20)30-6-2)17(3)26-23(24-4)25-13-12-19-16-28-14-8-7-9-22(28)27-19/h7-11,14-17H,5-6,12-13H2,1-4H3,(H2,24,25,26)
InChIKeyRHCDNYAMSPPHQU-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.60
Rot. Bonds9

About 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine

1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine (PubChem CID 111298129) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine
PubChem CID111298129
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine
SMILESCCOc1ccc(C(C)N/C(=N\C)NCCc2cn3ccccc3n2)cc1OCC
InChIInChI=1S/C23H31N5O2/c1-5-29-20-11-10-18(15-21(20)30-6-2)17(3)26-23(24-4)25-13-12-19-16-28-14-8-7-9-22(28)27-19/h7-11,14-17H,5-6,12-13H2,1-4H3,(H2,24,25,26)
InChIKeyRHCDNYAMSPPHQU-UHFFFAOYSA-N
XLogP3.60
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine (CID 111298129) is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine is CCOc1ccc(C(C)N/C(=N\C)NCCc2cn3ccccc3n2)cc1OCC.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine?
The InChIKey is RHCDNYAMSPPHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-5-29-20-11-10-18(15-21(20)30-6-2)17(3)26-23(24-4)25-13-12-19-16-28-14-8-7-9-22(28)27-19/h7-11,14-17H,5-6,12-13H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine?
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine has a molecular weight of 409.53 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine is sourced from PubChem (CID 111298129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).