2-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]guanidine

C28H30N6O — CID 12001598

IUPAC2-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]guanidine
SMILESNC(N)=Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C28H30N6O/c29-27(30)31-22-15-17-23(18-16-22)34-25-14-8-7-13-24(25)26(21-11-5-2-6-12-21)32-33(28(34)35)19-20-9-3-1-4-10-20/h1,3-4,7-10,13-18,21H,2,5-6,11-12,19H2,(H4,29,30,31)
InChIKeyGNLCKCYGLKJNPB-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.65
Rot. Bonds5

About 2-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]guanidine

2-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]guanidine (PubChem CID 12001598) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]guanidine.

Molecular Properties

Compound Name2-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]guanidine
PubChem CID12001598
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name2-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]guanidine
SMILESNC(N)=Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C28H30N6O/c29-27(30)31-22-15-17-23(18-16-22)34-25-14-8-7-13-24(25)26(21-11-5-2-6-12-21)32-33(28(34)35)19-20-9-3-1-4-10-20/h1,3-4,7-10,13-18,21H,2,5-6,11-12,19H2,(H4,29,30,31)
InChIKeyGNLCKCYGLKJNPB-UHFFFAOYSA-N
XLogP5.65
TPSA100.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]guanidine?
The IUPAC name of 2-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]guanidine (CID 12001598) is 2-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]guanidine.
What is the SMILES notation for 2-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]guanidine?
The canonical SMILES for 2-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]guanidine is NC(N)=Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of 2-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]guanidine?
The InChIKey is GNLCKCYGLKJNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c29-27(30)31-22-15-17-23(18-16-22)34-25-14-8-7-13-24(25)26(21-11-5-2-6-12-21)32-33(28(34)35)19-20-9-3-1-4-10-20/h1,3-4,7-10,13-18,21H,2,5-6,11-12,19H2,(H4,29,30,31).
What are the key properties of 2-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]guanidine?
2-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]guanidine has a molecular weight of 466.59 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]guanidine is sourced from PubChem (CID 12001598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).