ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate

C19H29N3O2 — CID 111723371

IUPACethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)N1CCC(c2ccccc2)C1
InChIInChI=1S/C19H29N3O2/c1-3-20-19(21-13-8-11-18(23)24-4-2)22-14-12-17(15-22)16-9-6-5-7-10-16/h5-7,9-10,17H,3-4,8,11-15H2,1-2H3,(H,20,21)
InChIKeyMEJKJUHQFGJWQL-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.78
Rot. Bonds7

About ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate

ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate (PubChem CID 111723371) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate
PubChem CID111723371
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Nameethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)N1CCC(c2ccccc2)C1
InChIInChI=1S/C19H29N3O2/c1-3-20-19(21-13-8-11-18(23)24-4-2)22-14-12-17(15-22)16-9-6-5-7-10-16/h5-7,9-10,17H,3-4,8,11-15H2,1-2H3,(H,20,21)
InChIKeyMEJKJUHQFGJWQL-UHFFFAOYSA-N
XLogP2.78
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.78
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'}

Analyze ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate 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 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide
CID 111723376
ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate
CID 111550322
3-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-propylpropanamide
CID 111722793
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
N-amino-N'-(3-ethoxypropyl)-3-phenylpyrrolidine-1-carboximidamide
CID 116513545
ethyl 4-oxo-4-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
CID 51895095
N-cyclohexyl-3-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 111723766
N-amino-3-phenyl-N'-propylpyrrolidine-1-carboximidamide
CID 116513546
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate
CID 111154581
N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724171
N-[3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]propyl]benzamide
CID 111732161

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate?
The IUPAC name of ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate (CID 111723371) is ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate.
What is the SMILES notation for ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate?
The canonical SMILES for ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate is CCN/C(=N\CCCC(=O)OCC)N1CCC(c2ccccc2)C1.
What is the InChIKey of ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate?
The InChIKey is MEJKJUHQFGJWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-3-20-19(21-13-8-11-18(23)24-4-2)22-14-12-17(15-22)16-9-6-5-7-10-16/h5-7,9-10,17H,3-4,8,11-15H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate?
ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate has a molecular weight of 331.46 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate is sourced from PubChem (CID 111723371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).