1,2,3-tris[(1S)-1-phenylethyl]guanidine

C25H29N3 — CID 101384426

IUPAC1,2,3-tris[(1S)-1-phenylethyl]guanidine
SMILESC[C@H](N=C(N[C@@H](C)c1ccccc1)N[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29N3/c1-19(22-13-7-4-8-14-22)26-25(27-20(2)23-15-9-5-10-16-23)28-21(3)24-17-11-6-12-18-24/h4-21H,1-3H3,(H2,26,27,28)/t19-,20-,21-/m0/s1
InChIKeyNGPWUAVHEHDZOA-ACRUOGEOSA-N
MW371.53 g/mol
LogP5.81
Rot. Bonds6

About 1,2,3-tris[(1S)-1-phenylethyl]guanidine

1,2,3-tris[(1S)-1-phenylethyl]guanidine (PubChem CID 101384426) has the molecular formula C25H29N3 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1,2,3-tris[(1S)-1-phenylethyl]guanidine.

Molecular Properties

Compound Name1,2,3-tris[(1S)-1-phenylethyl]guanidine
PubChem CID101384426
Molecular FormulaC25H29N3
Molecular Weight371.53 g/mol
Exact Mass371.24
IUPAC Name1,2,3-tris[(1S)-1-phenylethyl]guanidine
SMILESC[C@H](N=C(N[C@@H](C)c1ccccc1)N[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29N3/c1-19(22-13-7-4-8-14-22)26-25(27-20(2)23-15-9-5-10-16-23)28-21(3)24-17-11-6-12-18-24/h4-21H,1-3H3,(H2,26,27,28)/t19-,20-,21-/m0/s1
InChIKeyNGPWUAVHEHDZOA-ACRUOGEOSA-N
XLogP5.81
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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CID 11209712
(4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole
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CID 11298130
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CID 11442400

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris[(1S)-1-phenylethyl]guanidine?
The IUPAC name of 1,2,3-tris[(1S)-1-phenylethyl]guanidine (CID 101384426) is 1,2,3-tris[(1S)-1-phenylethyl]guanidine.
What is the SMILES notation for 1,2,3-tris[(1S)-1-phenylethyl]guanidine?
The canonical SMILES for 1,2,3-tris[(1S)-1-phenylethyl]guanidine is C[C@H](N=C(N[C@@H](C)c1ccccc1)N[C@@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,2,3-tris[(1S)-1-phenylethyl]guanidine?
The InChIKey is NGPWUAVHEHDZOA-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H29N3/c1-19(22-13-7-4-8-14-22)26-25(27-20(2)23-15-9-5-10-16-23)28-21(3)24-17-11-6-12-18-24/h4-21H,1-3H3,(H2,26,27,28)/t19-,20-,21-/m0/s1.
What are the key properties of 1,2,3-tris[(1S)-1-phenylethyl]guanidine?
1,2,3-tris[(1S)-1-phenylethyl]guanidine has a molecular weight of 371.53 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris[(1S)-1-phenylethyl]guanidine is sourced from PubChem (CID 101384426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).