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

C30H38N6O2 — CID 143348266

IUPAC2-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine
SMILESCC1(C(=O)CN2N=C(C3CCCCC3)c3ccccc3N(c3ccc(N=C(N)N)cc3)C2=O)CCCCC1
InChIInChI=1S/C30H38N6O2/c1-30(18-8-3-9-19-30)26(37)20-35-29(38)36(23-16-14-22(15-17-23)33-28(31)32)25-13-7-6-12-24(25)27(34-35)21-10-4-2-5-11-21/h6-7,12-17,21H,2-5,8-11,18-20H2,1H3,(H4,31,32,33)
InChIKeyLJKIDYVHKFAWSU-UHFFFAOYSA-N
MW514.67 g/mol
LogP5.99
Rot. Bonds6

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

2-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine (PubChem CID 143348266) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine
PubChem CID143348266
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Name2-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine
SMILESCC1(C(=O)CN2N=C(C3CCCCC3)c3ccccc3N(c3ccc(N=C(N)N)cc3)C2=O)CCCCC1
InChIInChI=1S/C30H38N6O2/c1-30(18-8-3-9-19-30)26(37)20-35-29(38)36(23-16-14-22(15-17-23)33-28(31)32)25-13-7-6-12-24(25)27(34-35)21-10-4-2-5-11-21/h6-7,12-17,21H,2-5,8-11,18-20H2,1H3,(H4,31,32,33)
InChIKeyLJKIDYVHKFAWSU-UHFFFAOYSA-N
XLogP5.99
TPSA117.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine?
The IUPAC name of 2-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine (CID 143348266) is 2-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine.
What is the SMILES notation for 2-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine?
The canonical SMILES for 2-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine is CC1(C(=O)CN2N=C(C3CCCCC3)c3ccccc3N(c3ccc(N=C(N)N)cc3)C2=O)CCCCC1.
What is the InChIKey of 2-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine?
The InChIKey is LJKIDYVHKFAWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-30(18-8-3-9-19-30)26(37)20-35-29(38)36(23-16-14-22(15-17-23)33-28(31)32)25-13-7-6-12-24(25)27(34-35)21-10-4-2-5-11-21/h6-7,12-17,21H,2-5,8-11,18-20H2,1H3,(H4,31,32,33).
What are the key properties of 2-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine?
2-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine has a molecular weight of 514.67 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]guanidine is sourced from PubChem (CID 143348266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).