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

C29H32N6O — CID 23626241

IUPAC2-[4-[3-benzyl-5-(cyclohexylmethyl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine
SMILESNC(N)=Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(CC3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C29H32N6O/c30-28(31)32-23-15-17-24(18-16-23)35-27-14-8-7-13-25(27)26(19-21-9-3-1-4-10-21)33-34(29(35)36)20-22-11-5-2-6-12-22/h2,5-8,11-18,21H,1,3-4,9-10,19-20H2,(H4,30,31,32)
InChIKeyWWMSLCULYOVWHB-UHFFFAOYSA-N
MW480.62 g/mol
LogP6.04
Rot. Bonds6

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

2-[4-[3-benzyl-5-(cyclohexylmethyl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine (PubChem CID 23626241) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 2-[4-[3-benzyl-5-(cyclohexylmethyl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[3-benzyl-5-(cyclohexylmethyl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine
PubChem CID23626241
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name2-[4-[3-benzyl-5-(cyclohexylmethyl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine
SMILESNC(N)=Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(CC3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C29H32N6O/c30-28(31)32-23-15-17-24(18-16-23)35-27-14-8-7-13-25(27)26(19-21-9-3-1-4-10-21)33-34(29(35)36)20-22-11-5-2-6-12-22/h2,5-8,11-18,21H,1,3-4,9-10,19-20H2,(H4,30,31,32)
InChIKeyWWMSLCULYOVWHB-UHFFFAOYSA-N
XLogP6.04
TPSA100.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 56.04
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-(cyclohexylmethyl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine?
The IUPAC name of 2-[4-[3-benzyl-5-(cyclohexylmethyl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine (CID 23626241) is 2-[4-[3-benzyl-5-(cyclohexylmethyl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine.
What is the SMILES notation for 2-[4-[3-benzyl-5-(cyclohexylmethyl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine?
The canonical SMILES for 2-[4-[3-benzyl-5-(cyclohexylmethyl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine is NC(N)=Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(CC3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of 2-[4-[3-benzyl-5-(cyclohexylmethyl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine?
The InChIKey is WWMSLCULYOVWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c30-28(31)32-23-15-17-24(18-16-23)35-27-14-8-7-13-25(27)26(19-21-9-3-1-4-10-21)33-34(29(35)36)20-22-11-5-2-6-12-22/h2,5-8,11-18,21H,1,3-4,9-10,19-20H2,(H4,30,31,32).
What are the key properties of 2-[4-[3-benzyl-5-(cyclohexylmethyl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine?
2-[4-[3-benzyl-5-(cyclohexylmethyl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine has a molecular weight of 480.62 g/mol, XLogP of 6.04, 6 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-(cyclohexylmethyl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine is sourced from PubChem (CID 23626241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).