1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine

C16H23N5 — CID 111198866

IUPAC1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine
SMILESC/N=C(/NCCCc1ccccc1)NCCn1ccnc1
InChIInChI=1S/C16H23N5/c1-17-16(20-11-13-21-12-10-18-14-21)19-9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10,12,14H,5,8-9,11,13H2,1H3,(H2,17,19,20)
InChIKeyNCCPUZWVRFJZRW-UHFFFAOYSA-N
MW285.40 g/mol
LogP1.68
Rot. Bonds7

About 1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine

1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine (PubChem CID 111198866) has the molecular formula C16H23N5 and a molecular weight of 285.40 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine
PubChem CID111198866
Molecular FormulaC16H23N5
Molecular Weight285.40 g/mol
Exact Mass285.20
IUPAC Name1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine
SMILESC/N=C(/NCCCc1ccccc1)NCCn1ccnc1
InChIInChI=1S/C16H23N5/c1-17-16(20-11-13-21-12-10-18-14-21)19-9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10,12,14H,5,8-9,11,13H2,1H3,(H2,17,19,20)
InChIKeyNCCPUZWVRFJZRW-UHFFFAOYSA-N
XLogP1.68
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135289
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111390427
1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111882335
1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373682
2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111512202
1-[2-(2-fluorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111362958
1-(2-imidazol-1-ylethyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340771
1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111694513
1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353120
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295372
2-methyl-1-(3-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine
CID 111199624

Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine?
The IUPAC name of 1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine (CID 111198866) is 1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine is C/N=C(/NCCCc1ccccc1)NCCn1ccnc1.
What is the InChIKey of 1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine?
The InChIKey is NCCPUZWVRFJZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-17-16(20-11-13-21-12-10-18-14-21)19-9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10,12,14H,5,8-9,11,13H2,1H3,(H2,17,19,20).
What are the key properties of 1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine?
1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine has a molecular weight of 285.40 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111198866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).