N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C22H41N5O — CID 111726505

IUPACN'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESC=CCN(CC=C)C(C/N=C(\NCC)N1CCC(N2CCOCC2)C1)C(C)C
InChIInChI=1S/C22H41N5O/c1-6-10-26(11-7-2)21(19(4)5)17-24-22(23-8-3)27-12-9-20(18-27)25-13-15-28-16-14-25/h6-7,19-21H,1-2,8-18H2,3-5H3,(H,23,24)
InChIKeySONHASBRXSSAOT-UHFFFAOYSA-N
MW391.60 g/mol
LogP2.06
Rot. Bonds10

About N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111726505) has the molecular formula C22H41N5O and a molecular weight of 391.60 g/mol. Its IUPAC name is N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111726505
Molecular FormulaC22H41N5O
Molecular Weight391.60 g/mol
Exact Mass391.33
IUPAC NameN'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESC=CCN(CC=C)C(C/N=C(\NCC)N1CCC(N2CCOCC2)C1)C(C)C
InChIInChI=1S/C22H41N5O/c1-6-10-26(11-7-2)21(19(4)5)17-24-22(23-8-3)27-12-9-20(18-27)25-13-15-28-16-14-25/h6-7,19-21H,1-2,8-18H2,3-5H3,(H,23,24)
InChIKeySONHASBRXSSAOT-UHFFFAOYSA-N
XLogP2.06
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 52.06
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727978
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728063
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728062
N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728332
N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727271
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111728018
N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111991571
N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]morpholine-4-carboximidamide
CID 111063749
N-ethyl-3-morpholin-4-yl-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111726513
N'-(2-butoxyethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728652
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111991568
N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728707

Frequently Asked Questions

What is the IUPAC name of N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111726505) is N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is C=CCN(CC=C)C(C/N=C(\NCC)N1CCC(N2CCOCC2)C1)C(C)C.
What is the InChIKey of N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is SONHASBRXSSAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O/c1-6-10-26(11-7-2)21(19(4)5)17-24-22(23-8-3)27-12-9-20(18-27)25-13-15-28-16-14-25/h6-7,19-21H,1-2,8-18H2,3-5H3,(H,23,24).
What are the key properties of N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 391.60 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111726505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).