N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide

C18H21N5O — CID 118055936

IUPACN'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
SMILESNC(=N\c1cccc(Oc2ccccc2)c1)/N=C(\N)N1CCCC1
InChIInChI=1S/C18H21N5O/c19-17(22-18(20)23-11-4-5-12-23)21-14-7-6-10-16(13-14)24-15-8-2-1-3-9-15/h1-3,6-10,13H,4-5,11-12H2,(H4,19,20,21,22)
InChIKeyZNDMISAVKKZMFE-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.84
Rot. Bonds3

About N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide

N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide (PubChem CID 118055936) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
PubChem CID118055936
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC NameN'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
SMILESNC(=N\c1cccc(Oc2ccccc2)c1)/N=C(\N)N1CCCC1
InChIInChI=1S/C18H21N5O/c19-17(22-18(20)23-11-4-5-12-23)21-14-7-6-10-16(13-14)24-15-8-2-1-3-9-15/h1-3,6-10,13H,4-5,11-12H2,(H4,19,20,21,22)
InChIKeyZNDMISAVKKZMFE-UHFFFAOYSA-N
XLogP2.84
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 156631545
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 172828470
1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
CID 134152566
N'-[N'-(3-chlorophenyl)carbamimidoyl]piperidine-1-carboximidamide
CID 141426673
N'-[N'-(3-fluorophenyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 141426730
N'-[N'-(4-phenylphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 123601704
N'-[N'-[3-(hydroxymethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 172853409
[3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride
CID 158062986
4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide
CID 121358281
N'-[N'-(3,5-dimethoxyphenyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 162326479
N-[3-[[amino-[(E)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]acetamide
CID 71512309
N'-[N'-(4-methoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 123407379

Frequently Asked Questions

What is the IUPAC name of N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide (CID 118055936) is N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide is NC(=N\c1cccc(Oc2ccccc2)c1)/N=C(\N)N1CCCC1.
What is the InChIKey of N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide?
The InChIKey is ZNDMISAVKKZMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c19-17(22-18(20)23-11-4-5-12-23)21-14-7-6-10-16(13-14)24-15-8-2-1-3-9-15/h1-3,6-10,13H,4-5,11-12H2,(H4,19,20,21,22).
What are the key properties of N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide?
N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide has a molecular weight of 323.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 118055936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).