4-tert-butyl-N-(1,6-diaminocyclohexa-2,4-dien-1-yl)benzamide

C17H23N3O — CID 150050775

IUPAC4-tert-butyl-N-(1,6-diaminocyclohexa-2,4-dien-1-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC2(N)C=CC=CC2N)cc1
InChIInChI=1S/C17H23N3O/c1-16(2,3)13-9-7-12(8-10-13)15(21)20-17(19)11-5-4-6-14(17)18/h4-11,14H,18-19H2,1-3H3,(H,20,21)
InChIKeyDLGRVTNJXFGQEA-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.82
Rot. Bonds2

About 4-tert-butyl-N-(1,6-diaminocyclohexa-2,4-dien-1-yl)benzamide

4-tert-butyl-N-(1,6-diaminocyclohexa-2,4-dien-1-yl)benzamide (PubChem CID 150050775) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-tert-butyl-N-(1,6-diaminocyclohexa-2,4-dien-1-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(1,6-diaminocyclohexa-2,4-dien-1-yl)benzamide
PubChem CID150050775
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-tert-butyl-N-(1,6-diaminocyclohexa-2,4-dien-1-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC2(N)C=CC=CC2N)cc1
InChIInChI=1S/C17H23N3O/c1-16(2,3)13-9-7-12(8-10-13)15(21)20-17(19)11-5-4-6-14(17)18/h4-11,14H,18-19H2,1-3H3,(H,20,21)
InChIKeyDLGRVTNJXFGQEA-UHFFFAOYSA-N
XLogP1.82
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(1,6-diaminocyclohexa-2,4-dien-1-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(1,6-diaminocyclohexa-2,4-dien-1-yl)benzamide (CID 150050775) is 4-tert-butyl-N-(1,6-diaminocyclohexa-2,4-dien-1-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(1,6-diaminocyclohexa-2,4-dien-1-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(1,6-diaminocyclohexa-2,4-dien-1-yl)benzamide is CC(C)(C)c1ccc(C(=O)NC2(N)C=CC=CC2N)cc1.
What is the InChIKey of 4-tert-butyl-N-(1,6-diaminocyclohexa-2,4-dien-1-yl)benzamide?
The InChIKey is DLGRVTNJXFGQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-16(2,3)13-9-7-12(8-10-13)15(21)20-17(19)11-5-4-6-14(17)18/h4-11,14H,18-19H2,1-3H3,(H,20,21).
What are the key properties of 4-tert-butyl-N-(1,6-diaminocyclohexa-2,4-dien-1-yl)benzamide?
4-tert-butyl-N-(1,6-diaminocyclohexa-2,4-dien-1-yl)benzamide has a molecular weight of 285.39 g/mol, XLogP of 1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(1,6-diaminocyclohexa-2,4-dien-1-yl)benzamide is sourced from PubChem (CID 150050775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).