N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C21H32IN5O — CID 111742022

IUPACN-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1cccc(OC)c1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C21H31N5O.HI/c1-4-22-21(23-11-6-8-17-7-5-9-20(13-17)27-3)26-12-10-18(16-26)19-14-24-25(2)15-19;/h5,7,9,13-15,18H,4,6,8,10-12,16H2,1-3H3,(H,22,23);1H
InChIKeyVUKLXTBVNUTTLW-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.43
Rot. Bonds7

About N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742022) has the molecular formula C21H32IN5O and a molecular weight of 497.43 g/mol. Its IUPAC name is N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111742022
Molecular FormulaC21H32IN5O
Molecular Weight497.43 g/mol
Exact Mass497.17
IUPAC NameN-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1cccc(OC)c1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C21H31N5O.HI/c1-4-22-21(23-11-6-8-17-7-5-9-20(13-17)27-3)26-12-10-18(16-26)19-14-24-25(2)15-19;/h5,7,9,13-15,18H,4,6,8,10-12,16H2,1-3H3,(H,22,23);1H
InChIKeyVUKLXTBVNUTTLW-UHFFFAOYSA-N
XLogP3.43
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-(4-methoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731506
N-ethyl-N'-[3-[(4-methoxyphenyl)methoxy]propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743488
N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742833
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723326
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956437
N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741606
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741568
2-[3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111741755
methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide
CID 111740737
N-ethyl-N'-[3-(N-methylanilino)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741654
N'-[3-(dipropylamino)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741153
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111741678

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111742022) is N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1cccc(OC)c1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is VUKLXTBVNUTTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.HI/c1-4-22-21(23-11-6-8-17-7-5-9-20(13-17)27-3)26-12-10-18(16-26)19-14-24-25(2)15-19;/h5,7,9,13-15,18H,4,6,8,10-12,16H2,1-3H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).