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

C30H40N10O2 — CID 78036207

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

1,2-diamino-1-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]-3-hydrazinylideneguanidine (PubChem CID 78036207) has the molecular formula C30H40N10O2 and a molecular weight of 572.72 g/mol. Its IUPAC name is 1,2-diamino-1-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]-3-hydrazinylideneguanidine.

Molecular Properties

• Compound Name: 1,2-diamino-1-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]-3-hydrazinylideneguanidine
• PubChem CID: 78036207
• Molecular Formula: C30H40N10O2
• Molecular Weight: 572.72 g/mol
• Exact Mass: 572.33
• IUPAC Name: 1,2-diamino-1-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]-3-hydrazinylideneguanidine
• SMILES: CC1(C(=O)CN2N=C(C3CCCCC3)c3ccccc3N(c3ccc(N(N)C(N=NN)=NN)cc3)C2=O)CCCCC1
• InChI: InChI=1S/C30H40N10O2/c1-30(18-8-3-9-19-30)26(41)20-38-29(42)39(22-14-16-23(17-15-22)40(33)28(34-31)35-37-32)25-13-7-6-12-24(25)27(36-38)21-10-4-2-5-11-21/h6-7,12-17,21H,2-5,8-11,18-20,31,33H2,1H3,(H2,32,34,35)
• InChIKey: BIGPRHDEZVFJKJ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 171.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.72
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-diamino-1-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]-3-hydrazinylideneguanidine?

The IUPAC name of 1,2-diamino-1-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]-3-hydrazinylideneguanidine (CID 78036207) is 1,2-diamino-1-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]-3-hydrazinylideneguanidine.

What is the SMILES notation for 1,2-diamino-1-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]-3-hydrazinylideneguanidine?

The canonical SMILES for 1,2-diamino-1-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]-3-hydrazinylideneguanidine is CC1(C(=O)CN2N=C(C3CCCCC3)c3ccccc3N(c3ccc(N(N)C(N=NN)=NN)cc3)C2=O)CCCCC1.

What is the InChIKey of 1,2-diamino-1-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]-3-hydrazinylideneguanidine?

The InChIKey is BIGPRHDEZVFJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N10O2/c1-30(18-8-3-9-19-30)26(41)20-38-29(42)39(22-14-16-23(17-15-22)40(33)28(34-31)35-37-32)25-13-7-6-12-24(25)27(36-38)21-10-4-2-5-11-21/h6-7,12-17,21H,2-5,8-11,18-20,31,33H2,1H3,(H2,32,34,35).

What are the key properties of 1,2-diamino-1-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]-3-hydrazinylideneguanidine?

1,2-diamino-1-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]-3-hydrazinylideneguanidine has a molecular weight of 572.72 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-diamino-1-[4-[5-cyclohexyl-3-[2-(1-methylcyclohexyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]-3-hydrazinylideneguanidine is sourced from PubChem (CID 78036207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).