1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine

C25H32N6O2 — CID 111924859

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(-c2ccccc2)c1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C25H32N6O2/c1-4-26-25(27-15-19-16-28-31(17-19)21-8-6-5-7-9-21)29-20-10-11-30(18-20)22-12-23(32-2)14-24(13-22)33-3/h5-9,12-14,16-17,20H,4,10-11,15,18H2,1-3H3,(H2,26,27,29)
InChIKeyHMWSKVVANKNALY-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.22
Rot. Bonds8

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 111924859) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID111924859
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(-c2ccccc2)c1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C25H32N6O2/c1-4-26-25(27-15-19-16-28-31(17-19)21-8-6-5-7-9-21)29-20-10-11-30(18-20)22-12-23(32-2)14-24(13-22)33-3/h5-9,12-14,16-17,20H,4,10-11,15,18H2,1-3H3,(H2,26,27,29)
InChIKeyHMWSKVVANKNALY-UHFFFAOYSA-N
XLogP3.22
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111985468
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111924654
2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 111925589
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine
CID 111997155
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 111924973
1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109406352
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111925176
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109387910
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909561

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine (CID 111924859) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1cnn(-c2ccccc2)c1)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is HMWSKVVANKNALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-4-26-25(27-15-19-16-28-31(17-19)21-8-6-5-7-9-21)29-20-10-11-30(18-20)22-12-23(32-2)14-24(13-22)33-3/h5-9,12-14,16-17,20H,4,10-11,15,18H2,1-3H3,(H2,26,27,29).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 448.57 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111924859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).