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

C30H34N6O — CID 69409148

IUPAC1-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-1,2-dimethylguanidine
SMILESC/N=C(\N)N(C)c1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C30H34N6O/c1-32-29(31)34(2)24-17-19-25(20-18-24)36-27-16-10-9-15-26(27)28(23-13-7-4-8-14-23)33-35(30(36)37)21-22-11-5-3-6-12-22/h3,5-6,9-12,15-20,23H,4,7-8,13-14,21H2,1-2H3,(H2,31,32)
InChIKeyISHVKAGSVKWWIU-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.13
Rot. Bonds5

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

1-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-1,2-dimethylguanidine (PubChem CID 69409148) has the molecular formula C30H34N6O and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-1,2-dimethylguanidine
PubChem CID69409148
Molecular FormulaC30H34N6O
Molecular Weight494.64 g/mol
Exact Mass494.28
IUPAC Name1-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-1,2-dimethylguanidine
SMILESC/N=C(\N)N(C)c1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C30H34N6O/c1-32-29(31)34(2)24-17-19-25(20-18-24)36-27-16-10-9-15-26(27)28(23-13-7-4-8-14-23)33-35(30(36)37)21-22-11-5-3-6-12-22/h3,5-6,9-12,15-20,23H,4,7-8,13-14,21H2,1-2H3,(H2,31,32)
InChIKeyISHVKAGSVKWWIU-UHFFFAOYSA-N
XLogP6.13
TPSA77.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.13
H-Bond Donors ≤ 51
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 1-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-1,2-dimethylguanidine (CID 69409148) is 1-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-1,2-dimethylguanidine is C/N=C(\N)N(C)c1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of 1-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-1,2-dimethylguanidine?
The InChIKey is ISHVKAGSVKWWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O/c1-32-29(31)34(2)24-17-19-25(20-18-24)36-27-16-10-9-15-26(27)28(23-13-7-4-8-14-23)33-35(30(36)37)21-22-11-5-3-6-12-22/h3,5-6,9-12,15-20,23H,4,7-8,13-14,21H2,1-2H3,(H2,31,32).
What are the key properties of 1-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-1,2-dimethylguanidine?
1-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-1,2-dimethylguanidine has a molecular weight of 494.64 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-1,2-dimethylguanidine is sourced from PubChem (CID 69409148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).