1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine

C23H39N5O — CID 111765687

IUPAC1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCC1CCCN(C)C1
InChIInChI=1S/C23H39N5O/c1-4-24-23(25-16-19-10-9-13-27(2)18-19)26-17-21(28-14-7-8-15-28)20-11-5-6-12-22(20)29-3/h5-6,11-12,19,21H,4,7-10,13-18H2,1-3H3,(H2,24,25,26)
InChIKeyVCSNVTZEVKLDRK-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.73
Rot. Bonds8

About 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine

1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine (PubChem CID 111765687) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine
PubChem CID111765687
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCC1CCCN(C)C1
InChIInChI=1S/C23H39N5O/c1-4-24-23(25-16-19-10-9-13-27(2)18-19)26-17-21(28-14-7-8-15-28)20-11-5-6-12-22(20)29-3/h5-6,11-12,19,21H,4,7-10,13-18H2,1-3H3,(H2,24,25,26)
InChIKeyVCSNVTZEVKLDRK-UHFFFAOYSA-N
XLogP2.73
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.73
H-Bond Donors ≤ 52
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

1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111322926
1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111838170
1-cyclopropyl-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110987955
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765197
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111322832
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927473
1-(cyclobutylmethyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111029013
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111322994
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111008271
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111142324
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111008270
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111322846

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine (CID 111765687) is 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine is CCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCC1CCCN(C)C1.
What is the InChIKey of 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine?
The InChIKey is VCSNVTZEVKLDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-4-24-23(25-16-19-10-9-13-27(2)18-19)26-17-21(28-14-7-8-15-28)20-11-5-6-12-22(20)29-3/h5-6,11-12,19,21H,4,7-10,13-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine?
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine has a molecular weight of 401.60 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111765687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).