2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C24H30N6 — CID 111923787

IUPAC2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(Cn2cccn2)c1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C24H30N6/c1-19-7-9-23(10-8-19)29-14-11-22(18-29)28-24(25-2)26-16-20-5-3-6-21(15-20)17-30-13-4-12-27-30/h3-10,12-13,15,22H,11,14,16-18H2,1-2H3,(H2,25,26,28)
InChIKeyYEXQIPUAKGYPGM-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.18
Rot. Bonds6

About 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111923787) has the molecular formula C24H30N6 and a molecular weight of 402.55 g/mol. Its IUPAC name is 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111923787
Molecular FormulaC24H30N6
Molecular Weight402.55 g/mol
Exact Mass402.25
IUPAC Name2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(Cn2cccn2)c1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C24H30N6/c1-19-7-9-23(10-8-19)29-14-11-22(18-29)28-24(25-2)26-16-20-5-3-6-21(15-20)17-30-13-4-12-27-30/h3-10,12-13,15,22H,11,14,16-18H2,1-2H3,(H2,25,26,28)
InChIKeyYEXQIPUAKGYPGM-UHFFFAOYSA-N
XLogP3.18
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111925018
2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111020073
N-ethyl-3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
CID 111923467
3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
CID 111923861
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909254
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111924358
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109463710
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111909423
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909271
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111924276
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111924291

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111923787) is 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1cccc(Cn2cccn2)c1)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is YEXQIPUAKGYPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6/c1-19-7-9-23(10-8-19)29-14-11-22(18-29)28-24(25-2)26-16-20-5-3-6-21(15-20)17-30-13-4-12-27-30/h3-10,12-13,15,22H,11,14,16-18H2,1-2H3,(H2,25,26,28).
What are the key properties of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 402.55 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111923787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).