ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate

C22H35N5O3 — CID 111164339

IUPACethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CC1CCN(c2ccccc2OC)C1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H35N5O3/c1-4-23-21(25-12-14-26(15-13-25)22(28)30-5-2)24-16-18-10-11-27(17-18)19-8-6-7-9-20(19)29-3/h6-9,18H,4-5,10-17H2,1-3H3,(H,23,24)
InChIKeyMCDGLZOGYDSZQA-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.26
Rot. Bonds6

About ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111164339) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111164339
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Nameethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CC1CCN(c2ccccc2OC)C1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H35N5O3/c1-4-23-21(25-12-14-26(15-13-25)22(28)30-5-2)24-16-18-10-11-27(17-18)19-8-6-7-9-20(19)29-3/h6-9,18H,4-5,10-17H2,1-3H3,(H,23,24)
InChIKeyMCDGLZOGYDSZQA-UHFFFAOYSA-N
XLogP2.26
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164230
N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733903
N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133454
N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733902
tert-butyl N-[1-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730990
N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984193
1-butyl-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111151684
1-(3-ethoxypropyl)-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111222955
ethyl 4-[N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164228
ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164014
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474899
2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111133838

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111164339) is ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\CC1CCN(c2ccccc2OC)C1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is MCDGLZOGYDSZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-4-23-21(25-12-14-26(15-13-25)22(28)30-5-2)24-16-18-10-11-27(17-18)19-8-6-7-9-20(19)29-3/h6-9,18H,4-5,10-17H2,1-3H3,(H,23,24).
What are the key properties of ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111164339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).