methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide

C21H33IN4O2 — CID 111918726

IUPACmethyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)OC)cc1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C21H32N4O2.HI/c1-3-22-21(23-14-16-8-10-17(11-9-16)20(26)27-2)24-18-12-13-25(15-18)19-6-4-5-7-19;/h8-11,18-19H,3-7,12-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyAABBHLSRYJEBBJ-UHFFFAOYSA-N
MW500.43 g/mol
LogP3.16
Rot. Bonds6

About methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide

methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide (PubChem CID 111918726) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
PubChem CID111918726
Molecular FormulaC21H33IN4O2
Molecular Weight500.43 g/mol
Exact Mass500.16
IUPAC Namemethyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)OC)cc1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C21H32N4O2.HI/c1-3-22-21(23-14-16-8-10-17(11-9-16)20(26)27-2)24-18-12-13-25(15-18)19-6-4-5-7-19;/h8-11,18-19H,3-7,12-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyAABBHLSRYJEBBJ-UHFFFAOYSA-N
XLogP3.16
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 53.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide with MolForge

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Related Compounds

1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111918747
2-benzyl-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111918453
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111918998
2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111919943
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111919550
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111995174
3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111919954
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111919034
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111984266
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111919035
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111919787
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111919940

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide (CID 111918726) is methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)OC)cc1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide?
The InChIKey is AABBHLSRYJEBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-3-22-21(23-14-16-8-10-17(11-9-16)20(26)27-2)24-18-12-13-25(15-18)19-6-4-5-7-19;/h8-11,18-19H,3-7,12-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide?
methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111918726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).