1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

C21H28N4 — CID 111035312

IUPAC1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ccc(CN3CCCC3)cc2)cc1C
InChIInChI=1S/C21H28N4/c1-16-5-10-20(13-17(16)2)24-21(22)23-14-18-6-8-19(9-7-18)15-25-11-3-4-12-25/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H3,22,23,24)
InChIKeyCHGBULGMDISIAH-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.83
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111035312) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111035312
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ccc(CN3CCCC3)cc2)cc1C
InChIInChI=1S/C21H28N4/c1-16-5-10-20(13-17(16)2)24-21(22)23-14-18-6-8-19(9-7-18)15-25-11-3-4-12-25/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H3,22,23,24)
InChIKeyCHGBULGMDISIAH-UHFFFAOYSA-N
XLogP3.83
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035308
1-(4-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035326
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111087128
1-(3,4-dimethylphenyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052492
1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035328
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111087103
1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111036508
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
1-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033522
1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047020
1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111084519

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111035312) is 1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is Cc1ccc(N/C(N)=N/Cc2ccc(CN3CCCC3)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is CHGBULGMDISIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4/c1-16-5-10-20(13-17(16)2)24-21(22)23-14-18-6-8-19(9-7-18)15-25-11-3-4-12-25/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H3,22,23,24).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 336.48 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111035312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).