1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine

C23H36N6O2 — CID 109406354

IUPAC1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C23H36N6O2/c1-7-21-20(22(8-2)28(4)27-21)14-25-23(24-3)26-16-9-10-29(15-16)17-11-18(30-5)13-19(12-17)31-6/h11-13,16H,7-10,14-15H2,1-6H3,(H2,24,25,26)
InChIKeyDPYBAWDGJLXCLC-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.51
Rot. Bonds8

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine (PubChem CID 109406354) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
PubChem CID109406354
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C23H36N6O2/c1-7-21-20(22(8-2)28(4)27-21)14-25-23(24-3)26-16-9-10-29(15-16)17-11-18(30-5)13-19(12-17)31-6/h11-13,16H,7-10,14-15H2,1-6H3,(H2,24,25,26)
InChIKeyDPYBAWDGJLXCLC-UHFFFAOYSA-N
XLogP2.51
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.51
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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine
CID 109405839
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine;hydroiodide
CID 109406361
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine
CID 109406003
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 109405412
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111924951
1-[(4-bromophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111978572
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111925418
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 109405582
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111924739
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111925547
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111925215

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine?
The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine (CID 109406354) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine.
What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine?
The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine is CCc1nn(C)c(CC)c1CN/C(=N\C)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine?
The InChIKey is DPYBAWDGJLXCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-7-21-20(22(8-2)28(4)27-21)14-25-23(24-3)26-16-9-10-29(15-16)17-11-18(30-5)13-19(12-17)31-6/h11-13,16H,7-10,14-15H2,1-6H3,(H2,24,25,26).
What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine?
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine has a molecular weight of 428.58 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine is sourced from PubChem (CID 109406354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).