methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide

C19H30IN3O2 — CID 111723376

IUPACmethyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C19H29N3O2.HI/c1-3-20-19(21-13-8-7-11-18(23)24-2)22-14-12-17(15-22)16-9-5-4-6-10-16;/h4-6,9-10,17H,3,7-8,11-15H2,1-2H3,(H,20,21);1H
InChIKeyTYHSDQKEWLEOTQ-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.40
Rot. Bonds7

About methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide

methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide (PubChem CID 111723376) has the molecular formula C19H30IN3O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide
PubChem CID111723376
Molecular FormulaC19H30IN3O2
Molecular Weight459.37 g/mol
Exact Mass459.14
IUPAC Namemethyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C19H29N3O2.HI/c1-3-20-19(21-13-8-7-11-18(23)24-2)22-14-12-17(15-22)16-9-5-4-6-10-16;/h4-6,9-10,17H,3,7-8,11-15H2,1-2H3,(H,20,21);1H
InChIKeyTYHSDQKEWLEOTQ-UHFFFAOYSA-N
XLogP3.40
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate
CID 111723371
methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide
CID 111740737
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
methyl 6-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]hexanoate;hydroiodide
CID 111722696
3-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-propylpropanamide
CID 111722793
N-cyclohexyl-3-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 111723766
N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111722878
N-[3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]propyl]benzamide
CID 111732161
N-benzyl-3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide
CID 111732016
N-ethyl-3-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)pyrrolidine-1-carboximidamide
CID 111731125
methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate
CID 111209842
N-ethyl-3-phenyl-N'-(2-thiophen-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723334

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide (CID 111723376) is methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide is CCN/C(=N\CCCCC(=O)OC)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide?
The InChIKey is TYHSDQKEWLEOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.HI/c1-3-20-19(21-13-8-7-11-18(23)24-2)22-14-12-17(15-22)16-9-5-4-6-10-16;/h4-6,9-10,17H,3,7-8,11-15H2,1-2H3,(H,20,21);1H.
What are the key properties of methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide?
methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide has a molecular weight of 459.37 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111723376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).