N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C23H31N7 — CID 111741312

IUPACN-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C23H31N7/c1-4-24-23(30-10-8-21(17-30)22-14-27-28(3)16-22)26-13-19-6-5-7-20(12-19)15-29-11-9-25-18(29)2/h5-7,9,11-12,14,16,21H,4,8,10,13,15,17H2,1-3H3,(H,24,26)
InChIKeyYKJNYSRMCFPMAG-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.93
Rot. Bonds6

About N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111741312) has the molecular formula C23H31N7 and a molecular weight of 405.55 g/mol. Its IUPAC name is N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111741312
Molecular FormulaC23H31N7
Molecular Weight405.55 g/mol
Exact Mass405.26
IUPAC NameN-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C23H31N7/c1-4-24-23(30-10-8-21(17-30)22-14-27-28(3)16-22)26-13-19-6-5-7-20(12-19)15-29-11-9-25-18(29)2/h5-7,9,11-12,14,16,21H,4,8,10,13,15,17H2,1-3H3,(H,24,26)
InChIKeyYKJNYSRMCFPMAG-UHFFFAOYSA-N
XLogP2.93
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-N'-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740812
N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436695
3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111740827
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742797
N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481703
N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743500
N-[3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111742368
N'-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119143930
2-[3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111741755
N-butan-2-yl-3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111740832
N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743141
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111741319

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111741312) is N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is YKJNYSRMCFPMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7/c1-4-24-23(30-10-8-21(17-30)22-14-27-28(3)16-22)26-13-19-6-5-7-20(12-19)15-29-11-9-25-18(29)2/h5-7,9,11-12,14,16,21H,4,8,10,13,15,17H2,1-3H3,(H,24,26).
What are the key properties of N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 405.55 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111741312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).