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

C21H28N4 — CID 111035328

IUPAC1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C21H28N4/c1-2-17-6-5-7-20(14-17)24-21(22)23-15-18-8-10-19(11-9-18)16-25-12-3-4-13-25/h5-11,14H,2-4,12-13,15-16H2,1H3,(H3,22,23,24)
InChIKeyHXRLLTJIYQZNQS-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.77
Rot. Bonds6

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

1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111035328) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111035328
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C21H28N4/c1-2-17-6-5-7-20(14-17)24-21(22)23-15-18-8-10-19(11-9-18)16-25-12-3-4-13-25/h5-11,14H,2-4,12-13,15-16H2,1H3,(H3,22,23,24)
InChIKeyHXRLLTJIYQZNQS-UHFFFAOYSA-N
XLogP3.77
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.77
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-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111053403
1-(4-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035326
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111087103
1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035312
1-(3,5-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035308
1-(3-ethylphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111072462
1-(3-ethylphenyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111080466
1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111063114
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111087128
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine
CID 111071234
1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064098

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111035328) is 1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is CCc1cccc(N/C(N)=N/Cc2ccc(CN3CCCC3)cc2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is HXRLLTJIYQZNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4/c1-2-17-6-5-7-20(14-17)24-21(22)23-15-18-8-10-19(11-9-18)16-25-12-3-4-13-25/h5-11,14H,2-4,12-13,15-16H2,1H3,(H3,22,23,24).
What are the key properties of 1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 336.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111035328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).