N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide

C18H29N3O — CID 110955508

IUPACN-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCCOc1ccc(C)cc1)N1CCCC1
InChIInChI=1S/C18H29N3O/c1-3-19-18(21-13-5-6-14-21)20-12-4-7-15-22-17-10-8-16(2)9-11-17/h8-11H,3-7,12-15H2,1-2H3,(H,19,20)
InChIKeyNNCMVHRBFWSJOX-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.22
Rot. Bonds7

About N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide

N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide (PubChem CID 110955508) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide
PubChem CID110955508
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC NameN-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCCOc1ccc(C)cc1)N1CCCC1
InChIInChI=1S/C18H29N3O/c1-3-19-18(21-13-5-6-14-21)20-12-4-7-15-22-17-10-8-16(2)9-11-17/h8-11H,3-7,12-15H2,1-2H3,(H,19,20)
InChIKeyNNCMVHRBFWSJOX-UHFFFAOYSA-N
XLogP3.22
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956009
N'-[4-(4-methylphenoxy)butyl]piperidine-1-carboximidamide
CID 111060823
N-ethyl-4-(furan-2-carbonyl)-N'-[3-(4-methylphenoxy)propyl]piperazine-1-carboximidamide
CID 111166431
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111550320
methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253314
N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 110955690
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111277338
N'-[2-(3-chlorophenoxy)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955652
N'-(5-cyclohexyloxypentyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111758749
4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 110962823
N-ethyl-N'-(5-methylhexyl)pyrrolidine-1-carboximidamide
CID 111790182
ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163475

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide (CID 110955508) is N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCCCOc1ccc(C)cc1)N1CCCC1.
What is the InChIKey of N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide?
The InChIKey is NNCMVHRBFWSJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-3-19-18(21-13-5-6-14-21)20-12-4-7-15-22-17-10-8-16(2)9-11-17/h8-11H,3-7,12-15H2,1-2H3,(H,19,20).
What are the key properties of N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide?
N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide has a molecular weight of 303.45 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 110955508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).