2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine

C23H32N4O3 — CID 111214113

IUPAC2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OCC2CC2)nc1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H32N4O3/c1-4-24-23(25-12-11-17-7-9-20(28-2)21(13-17)29-3)27-15-19-8-10-22(26-14-19)30-16-18-5-6-18/h7-10,13-14,18H,4-6,11-12,15-16H2,1-3H3,(H2,24,25,27)
InChIKeyMFNXOCICNKFFER-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.19
Rot. Bonds11

About 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine

2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine (PubChem CID 111214113) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine
PubChem CID111214113
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OCC2CC2)nc1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H32N4O3/c1-4-24-23(25-12-11-17-7-9-20(28-2)21(13-17)29-3)27-15-19-8-10-22(26-14-19)30-16-18-5-6-18/h7-10,13-14,18H,4-6,11-12,15-16H2,1-3H3,(H2,24,25,27)
InChIKeyMFNXOCICNKFFER-UHFFFAOYSA-N
XLogP3.19
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.19
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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Related Compounds

2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine
CID 110917760
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110917759
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111868456
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111588695
3-[2-[[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670130
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192781
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181554
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471720
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-tert-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 110965092
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005135
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111213303

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine (CID 111214113) is 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(OCC2CC2)nc1)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine?
The InChIKey is MFNXOCICNKFFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-4-24-23(25-12-11-17-7-9-20(28-2)21(13-17)29-3)27-15-19-8-10-22(26-14-19)30-16-18-5-6-18/h7-10,13-14,18H,4-6,11-12,15-16H2,1-3H3,(H2,24,25,27).
What are the key properties of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine?
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine has a molecular weight of 412.53 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111214113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).