N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide

C18H32IN5 — CID 111738921

IUPACN-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCNc1ccccn1)N1CCC(C)(C)C1.I
InChIInChI=1S/C18H31N5.HI/c1-4-19-17(23-14-10-18(2,3)15-23)22-13-8-7-12-21-16-9-5-6-11-20-16;/h5-6,9,11H,4,7-8,10,12-15H2,1-3H3,(H,19,22)(H,20,21);1H
InChIKeyWSEMMIVZKDKTNP-UHFFFAOYSA-N
MW445.39 g/mol
LogP3.59
Rot. Bonds7

About N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111738921) has the molecular formula C18H32IN5 and a molecular weight of 445.39 g/mol. Its IUPAC name is N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111738921
Molecular FormulaC18H32IN5
Molecular Weight445.39 g/mol
Exact Mass445.17
IUPAC NameN-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCNc1ccccn1)N1CCC(C)(C)C1.I
InChIInChI=1S/C18H31N5.HI/c1-4-19-17(23-14-10-18(2,3)15-23)22-13-8-7-12-21-16-9-5-6-11-20-16;/h5-6,9,11H,4,7-8,10,12-15H2,1-3H3,(H,19,22)(H,20,21);1H
InChIKeyWSEMMIVZKDKTNP-UHFFFAOYSA-N
XLogP3.59
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111219166
N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947287
methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252134
N-ethyl-2-(2-methylphenyl)-N'-[4-(pyridin-2-ylamino)butyl]morpholine-4-carboximidamide
CID 109481543
1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 110966441
N-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide
CID 111738133
N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740191
N-ethyl-N'-[2-(pyridin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145145
methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111738108
N-phenyl-N'-[4-(pyridin-2-ylamino)butyl]piperidine-1-carboximidamide
CID 111097205
1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 110978732
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111738960

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111738921) is N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCNc1ccccn1)N1CCC(C)(C)C1.I.
What is the InChIKey of N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is WSEMMIVZKDKTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5.HI/c1-4-19-17(23-14-10-18(2,3)15-23)22-13-8-7-12-21-16-9-5-6-11-20-16;/h5-6,9,11H,4,7-8,10,12-15H2,1-3H3,(H,19,22)(H,20,21);1H.
What are the key properties of N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 445.39 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111738921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).