N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide

C25H42N6O — CID 111726429

IUPACN-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCN(c2ccccc2)CC1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C25H42N6O/c1-2-26-25(31-13-10-24(22-31)30-18-20-32-21-19-30)27-11-6-7-12-28-14-16-29(17-15-28)23-8-4-3-5-9-23/h3-5,8-9,24H,2,6-7,10-22H2,1H3,(H,26,27)
InChIKeyIIFTYGBBEKZSBO-UHFFFAOYSA-N
MW442.65 g/mol
LogP1.96
Rot. Bonds8

About N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide

N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide (PubChem CID 111726429) has the molecular formula C25H42N6O and a molecular weight of 442.65 g/mol. Its IUPAC name is N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
PubChem CID111726429
Molecular FormulaC25H42N6O
Molecular Weight442.65 g/mol
Exact Mass442.34
IUPAC NameN-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCN(c2ccccc2)CC1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C25H42N6O/c1-2-26-25(31-13-10-24(22-31)30-18-20-32-21-19-30)27-11-6-7-12-28-14-16-29(17-15-28)23-8-4-3-5-9-23/h3-5,8-9,24H,2,6-7,10-22H2,1H3,(H,26,27)
InChIKeyIIFTYGBBEKZSBO-UHFFFAOYSA-N
XLogP1.96
TPSA46.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726072
N-ethyl-3-morpholin-4-yl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728740
N-ethyl-3-morpholin-4-yl-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111726513
N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111728054
4-ethoxy-N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]piperidine-1-carboximidamide
CID 111959483
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728468
methyl 1-[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254315
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726092
ethyl 1-[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155774
1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 110960994
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-phenylacetamide
CID 111726933
N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426217

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide (CID 111726429) is N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCCCN1CCN(c2ccccc2)CC1)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide?
The InChIKey is IIFTYGBBEKZSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O/c1-2-26-25(31-13-10-24(22-31)30-18-20-32-21-19-30)27-11-6-7-12-28-14-16-29(17-15-28)23-8-4-3-5-9-23/h3-5,8-9,24H,2,6-7,10-22H2,1H3,(H,26,27).
What are the key properties of N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide has a molecular weight of 442.65 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111726429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).