1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine

C21H32N6O — CID 111765691

IUPAC1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCn1cc(C)cn1)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C21H32N6O/c1-17-14-25-27(16-17)13-10-23-21(22-2)24-15-19(26-11-6-7-12-26)18-8-4-5-9-20(18)28-3/h4-5,8-9,14,16,19H,6-7,10-13,15H2,1-3H3,(H2,22,23,24)
InChIKeyJDCVWJHFKUCEHZ-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.20
Rot. Bonds8

About 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine

1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine (PubChem CID 111765691) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
PubChem CID111765691
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCn1cc(C)cn1)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C21H32N6O/c1-17-14-25-27(16-17)13-10-23-21(22-2)24-15-19(26-11-6-7-12-26)18-8-4-5-9-20(18)28-3/h4-5,8-9,14,16,19H,6-7,10-13,15H2,1-3H3,(H2,22,23,24)
InChIKeyJDCVWJHFKUCEHZ-UHFFFAOYSA-N
XLogP2.20
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.20
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

1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322969
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111029033
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111323135
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111795821
1-(2-ethoxyethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322523
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322569
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111322246
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111587652
3-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111323093
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111322843
1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111216472
tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111323156

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine (CID 111765691) is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine is C/N=C(\NCCn1cc(C)cn1)NCC(c1ccccc1OC)N1CCCC1.
What is the InChIKey of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine?
The InChIKey is JDCVWJHFKUCEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-17-14-25-27(16-17)13-10-23-21(22-2)24-15-19(26-11-6-7-12-26)18-8-4-5-9-20(18)28-3/h4-5,8-9,14,16,19H,6-7,10-13,15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine?
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine has a molecular weight of 384.53 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine is sourced from PubChem (CID 111765691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).