1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine

C23H34N6O2 — CID 109406352

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C23H34N6O2/c1-6-24-23(25-15-17-8-7-9-22(26-17)28(2)3)27-18-10-11-29(16-18)19-12-20(30-4)14-21(13-19)31-5/h7-9,12-14,18H,6,10-11,15-16H2,1-5H3,(H2,24,25,27)
InChIKeyIDHFJIUTCMEHIQ-UHFFFAOYSA-N
MW426.57 g/mol
LogP2.50
Rot. Bonds8

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine (PubChem CID 109406352) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
PubChem CID109406352
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C23H34N6O2/c1-6-24-23(25-15-17-8-7-9-22(26-17)28(2)3)27-18-10-11-29(16-18)19-12-20(30-4)14-21(13-19)31-5/h7-9,12-14,18H,6,10-11,15-16H2,1-5H3,(H2,24,25,27)
InChIKeyIDHFJIUTCMEHIQ-UHFFFAOYSA-N
XLogP2.50
TPSA74.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine
CID 109405835
1-(1-cyclopropylpiperidin-4-yl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109404847
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine
CID 111997155
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111985468
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111925176
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine;hydroiodide
CID 109406361
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 111924973
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 109401890
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111924859
2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 111925589
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 109405377

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine (CID 109406352) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1cccc(N(C)C)n1)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine?
The InChIKey is IDHFJIUTCMEHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-6-24-23(25-15-17-8-7-9-22(26-17)28(2)3)27-18-10-11-29(16-18)19-12-20(30-4)14-21(13-19)31-5/h7-9,12-14,18H,6,10-11,15-16H2,1-5H3,(H2,24,25,27).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine has a molecular weight of 426.57 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 109406352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).