N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide

C19H29N5O3 — CID 110956062

IUPACN-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
SMILESO=[N+]([O-])c1ccc(C/N=C(\NCCCN2CCOCC2)N2CCCC2)cc1
InChIInChI=1S/C19H29N5O3/c25-24(26)18-6-4-17(5-7-18)16-21-19(23-10-1-2-11-23)20-8-3-9-22-12-14-27-15-13-22/h4-7H,1-3,8-16H2,(H,20,21)
InChIKeyGHLJTKGOCKBPBA-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.86
Rot. Bonds7

About N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide

N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 110956062) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
PubChem CID110956062
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC NameN-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
SMILESO=[N+]([O-])c1ccc(C/N=C(\NCCCN2CCOCC2)N2CCCC2)cc1
InChIInChI=1S/C19H29N5O3/c25-24(26)18-6-4-17(5-7-18)16-21-19(23-10-1-2-11-23)20-8-3-9-22-12-14-27-15-13-22/h4-7H,1-3,8-16H2,(H,20,21)
InChIKeyGHLJTKGOCKBPBA-UHFFFAOYSA-N
XLogP1.86
TPSA83.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.86
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 110963289
1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111187725
2-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136924101
2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 136924122
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059
1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111255370
1-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005779
1-[(2-methylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111359593
1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111494457
1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111216444
N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111367718
N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide
CID 111546449

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide (CID 110956062) is N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide is O=[N+]([O-])c1ccc(C/N=C(\NCCCN2CCOCC2)N2CCCC2)cc1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is GHLJTKGOCKBPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3/c25-24(26)18-6-4-17(5-7-18)16-21-19(23-10-1-2-11-23)20-8-3-9-22-12-14-27-15-13-22/h4-7H,1-3,8-16H2,(H,20,21).
What are the key properties of N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide?
N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 375.47 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 110956062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).