methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate

C20H32N4O3 — CID 111292071

IUPACmethyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCC(=O)OC
InChIInChI=1S/C20H32N4O3/c1-4-21-20(22-12-11-19(25)27-3)23-15-18(24-13-5-6-14-24)16-7-9-17(26-2)10-8-16/h7-10,18H,4-6,11-15H2,1-3H3,(H2,21,22,23)
InChIKeyHMZPIOISYFDAEE-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.95
Rot. Bonds9

About methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate

methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate (PubChem CID 111292071) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate
PubChem CID111292071
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Namemethyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCC(=O)OC
InChIInChI=1S/C20H32N4O3/c1-4-21-20(22-12-11-19(25)27-3)23-15-18(24-13-5-6-14-24)16-7-9-17(26-2)10-8-16/h7-10,18H,4-6,11-15H2,1-3H3,(H2,21,22,23)
InChIKeyHMZPIOISYFDAEE-UHFFFAOYSA-N
XLogP1.95
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.95
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

N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide
CID 111292145
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide
CID 111309046
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111291653
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110909141
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 111308816
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111291496
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111291933
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 111308896
1-ethyl-3-(5-methoxypentyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292063
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292153
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111246809
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111291622

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate (CID 111292071) is methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate?
The InChIKey is HMZPIOISYFDAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-4-21-20(22-12-11-19(25)27-3)23-15-18(24-13-5-6-14-24)16-7-9-17(26-2)10-8-16/h7-10,18H,4-6,11-15H2,1-3H3,(H2,21,22,23).
What are the key properties of methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate?
methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate has a molecular weight of 376.50 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111292071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).