methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide

C21H35IN4O3 — CID 111322717

IUPACmethyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)NCC(c1ccccc1OC)N1CCCC1.I
InChIInChI=1S/C21H34N4O3.HI/c1-5-22-21(23-14-16(2)20(26)28-4)24-15-18(25-12-8-9-13-25)17-10-6-7-11-19(17)27-3;/h6-7,10-11,16,18H,5,8-9,12-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyZJBUUCIYXGQCQX-UHFFFAOYSA-N
MW518.44 g/mol
LogP2.81
Rot. Bonds9

About methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide (PubChem CID 111322717) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
PubChem CID111322717
Molecular FormulaC21H35IN4O3
Molecular Weight518.44 g/mol
Exact Mass518.18
IUPAC Namemethyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)NCC(c1ccccc1OC)N1CCCC1.I
InChIInChI=1S/C21H34N4O3.HI/c1-5-22-21(23-14-16(2)20(26)28-4)24-15-18(25-12-8-9-13-25)17-10-6-7-11-19(17)27-3;/h6-7,10-11,16,18H,5,8-9,12-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyZJBUUCIYXGQCQX-UHFFFAOYSA-N
XLogP2.81
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 52.81
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide 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

methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111291796
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111322396
1-ethyl-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111020913
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine
CID 111830473
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260204
N-tert-butyl-2-[[ethylamino-[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide
CID 111384195
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111322904
2-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111322837
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111322773
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927473
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111322846
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111322967

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide (CID 111322717) is methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide is CCN/C(=N\CC(C)C(=O)OC)NCC(c1ccccc1OC)N1CCCC1.I.
What is the InChIKey of methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is ZJBUUCIYXGQCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-5-22-21(23-14-16(2)20(26)28-4)24-15-18(25-12-8-9-13-25)17-10-6-7-11-19(17)27-3;/h6-7,10-11,16,18H,5,8-9,12-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 111322717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).