4-tert-butyl-N-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide

C21H30N4O — CID 6024026

IUPAC4-tert-butyl-N-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide
SMILESCC12CN3CCN(CC(C3)/C1=N/NC(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C21H30N4O/c1-20(2,3)17-7-5-15(6-8-17)19(26)23-22-18-16-11-24-9-10-25(12-16)14-21(18,4)13-24/h5-8,16H,9-14H2,1-4H3,(H,23,26)/b22-18-
InChIKeyHRDOAOLZTBNDBC-PYCFMQQDSA-N
MW354.50 g/mol
LogP2.34
Rot. Bonds2

About 4-tert-butyl-N-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide

4-tert-butyl-N-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide (PubChem CID 6024026) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 4-tert-butyl-N-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide
PubChem CID6024026
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name4-tert-butyl-N-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide
SMILESCC12CN3CCN(CC(C3)/C1=N/NC(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C21H30N4O/c1-20(2,3)17-7-5-15(6-8-17)19(26)23-22-18-16-11-24-9-10-25(12-16)14-21(18,4)13-24/h5-8,16H,9-14H2,1-4H3,(H,23,26)/b22-18-
InChIKeyHRDOAOLZTBNDBC-PYCFMQQDSA-N
XLogP2.34
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide?
The IUPAC name of 4-tert-butyl-N-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide (CID 6024026) is 4-tert-butyl-N-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide is CC12CN3CCN(CC(C3)/C1=N/NC(=O)c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of 4-tert-butyl-N-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide?
The InChIKey is HRDOAOLZTBNDBC-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H30N4O/c1-20(2,3)17-7-5-15(6-8-17)19(26)23-22-18-16-11-24-9-10-25(12-16)14-21(18,4)13-24/h5-8,16H,9-14H2,1-4H3,(H,23,26)/b22-18-.
What are the key properties of 4-tert-butyl-N-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide?
4-tert-butyl-N-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide has a molecular weight of 354.50 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide is sourced from PubChem (CID 6024026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).